N-phenyl-2-(trifluoromethyl)benzamide

ID: ALA1615252

Cas Number: 22978-42-3

PubChem CID: 3321744

Max Phase: Preclinical

Molecular Formula: C14H10F3NO

Molecular Weight: 265.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C14H10F3NO/c15-14(16,17)12-9-5-4-8-11(12)13(19)18-10-6-2-1-3-7-10/h1-9H,(H,18,19)

Standard InChI Key:  ZKPGLQPSAPAFAP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.8180   -0.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    0.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.4712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.6462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.6462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0
 14  1  1  0
 13  2  2  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  3  8  1  0
  5  7  2  0
  5 12  1  0
  7  9  1  0
  7 13  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 15 14  2  0
 19 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1615252

   N-Phenyl-2-(Trifluoromethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 265.23

Molecular Weight (Monoisotopic): 265.0714

AlogP: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.55

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source

Source(1):

• Scientific Literature