3D structure for (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE (DB08239)

11675645
  -OEChem-10051721173D

54 57  0     1  0  0  0  0  0999 V2000
    3.8617    1.8927    1.2911 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -2.7344   -1.5423 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.9132    2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -1.1918    1.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    0.4725    0.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -4.4634   -1.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -1.9773    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -3.2484    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.3324   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -4.1386   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -3.2555   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    1.8831    0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3699   -0.4158    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    0.1109    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    0.5181    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.7885    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.7476    2.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    2.6771   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.0396    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    4.0539   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.0325   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    0.7573    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.1440   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    4.7859   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    2.7646   -2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    4.1413   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.6017   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    0.2994    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -0.8799   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.3848   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -3.0162    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -3.8399    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -2.8446    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -1.4194   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -3.6499   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -5.0697   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -2.7279   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -3.5456   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.3248    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -0.9041   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.1383    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -4.9774   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    2.6624    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -2.8247    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.2793    3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683   -1.5075    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    4.5673    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.9659   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -1.7275   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    5.8579   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    2.2636   -3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    4.7114   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    0.8614    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.2365   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NKLVBHMAIMEVEH-QFIPXVFZSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1

> <INCHI_KEY>
NKLVBHMAIMEVEH-QFIPXVFZSA-N

> <FORMULA>
C23H25F2N3O

> <MOLECULAR_WEIGHT>
397.4609

> <EXACT_MASS>
397.196568847

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990653418667776

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74695116528987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.115861958333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.028934700888502

> <JCHEM_POLAR_SURFACE_AREA>
35.58

> <JCHEM_REFRACTIVITY>
110.32799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE (DB08239)

Structure for (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE (DB08239)