3D structure for 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid (DB06985)

25138295
  -OEChem-10051720543D

47 49  0     0  0  0  0  0  0999 V2000
   -6.1224   -0.3872    1.9109 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -1.7800    1.3383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    0.0581    2.3798 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.1631   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    2.8570    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    2.5205   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.1442    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -0.2135   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.3843    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.6219    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -1.5140   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -0.0987    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -2.1632   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    0.2982   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    0.2633    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -1.2446   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    0.9689   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.8993   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -0.4486    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.6048   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804    1.5699   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.2823   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.8385    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -1.4941   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502    0.7473    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.5853   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.4647    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    2.1201    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.8664    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877    1.3644    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    1.1717   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.1237   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -2.2764   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -0.5969    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.6240    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.9211   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -2.6693    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    1.0113   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732    0.8848    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    2.1272   -3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.6880   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    2.0651   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -2.4085   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    1.6044    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -2.5300   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694   -0.5357    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    3.7174    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  2  0  0  0  0
  5 28  1  0  0  0  0
  5 47  1  0  0  0  0
  6 28  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(NC(=O)N2CCC(CC2)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

> <INCHI_KEY>
MEAQCLPMSVEOQF-UHFFFAOYSA-N

> <FORMULA>
C20H19F3N2O3

> <MOLECULAR_WEIGHT>
392.3717

> <EXACT_MASS>
392.134777099

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996613864556834

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98903118533196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}amino)benzoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.781383371333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.24161557183957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5305868383964665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0040798586287414

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
99.40660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid (DB06985)

Structure for 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid (DB06985)