3D structure for 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE (DB07805)

3783853
  -OEChem-10051721093D

31 31  0     0  0  0  0  0  0999 V2000
   -4.0710   -0.2623   -2.3935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -1.0770   -0.0328 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    0.6903   -1.2600 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.8775    0.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.6961    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.5084    0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.0568    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -1.0248   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.8062    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    1.1221    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    0.4899    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.3556    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.4791    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.9136    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -0.0575    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -1.3289    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    1.0638   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.1034   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -1.8913   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -1.4036   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -0.1824    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.0885    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -1.7270    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.7630    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    1.7618   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    0.7659    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -1.4705    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.4739    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    1.8301   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -2.2141    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.0580   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CCl)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)

> <INCHI_KEY>
QCQZFHOGRCQNIH-UHFFFAOYSA-N

> <FORMULA>
C12H13ClF3NO

> <MOLECULAR_WEIGHT>
279.686

> <EXACT_MASS>
279.063776365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.565205604044595e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.81171392656865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.962161791666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80538853984334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.841154561980624

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.42280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 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 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE (DB07805)

Structure for 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE (DB07805)