2-fluoro-N-phenylbenzamide

ID: ALA2046764

Cas Number: 1747-80-4

PubChem CID: 242890

Max Phase: Preclinical

Molecular Formula: C13H10FNO

Molecular Weight: 215.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1ccccc1F

Standard InChI:  InChI=1S/C13H10FNO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

Standard InChI Key:  LFYRRNCQLJGEGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.7991  -10.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746  -10.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -8.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -8.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -7.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -7.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -7.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -7.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -5.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -6.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -8.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -6.5564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  8 15  2  0
  3  4  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2046764

   2-fluoro-N-phenylbenzamide

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: 215.23

Molecular Weight (Monoisotopic): 215.0746

AlogP: 3.08

#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: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -1.95

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