2-(p-tolyl)-5-(trifluoromethyl)-1H-benzimidazole

ID: ALA4777329

Cas Number: 1224442-28-7

PubChem CID: 70355786

Max Phase: Preclinical

Molecular Formula: C15H11F3N2

Molecular Weight: 276.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1

Standard InChI:  InChI=1S/C15H11F3N2/c1-9-2-4-10(5-3-9)14-19-12-7-6-11(15(16,17)18)8-13(12)20-14/h2-8H,1H3,(H,19,20)

Standard InChI Key:  VSFGHBSOJPEFRU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.3677   -2.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3665   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0728   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7814   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7817   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5646   -3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0483   -3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5642   -2.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8623   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2705   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0870   -3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4961   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0829   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2678   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3133   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6599   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6597   -1.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9522   -2.6335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9493   -1.8160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
 13 16  1  0
  1 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777329

   2-(p-Tolyl)-5-(trifluoromethyl)-1H-benzo[d]imidazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.26

Molecular Weight (Monoisotopic): 276.0874

AlogP: 4.56

#Rotatable Bonds: 1

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.46

CX Basic pKa: 4.97

CX LogP: 4.68

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.52

References

1. Moningka R,Romero FA,Hastings NB,Guo Z,Wang M,Di Salvo J,Li Y,Trusca D,Deng Q,Tong V,Terebetski JL,Ball RG,Ujjainwalla F.  (2020)  Fragment-based lead discovery of a novel class of small molecule antagonists of neuropeptide B/W receptor subtype 1 (GPR7).,  30  (23): [PMID:32898693] [10.1016/j.bmcl.2020.127510]

Source

Source(1):

• Scientific Literature