3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-N-phenylbenzamide

ID: ALA4860115

PubChem CID: 155154021

Max Phase: Preclinical

Molecular Formula: C21H15ClF3NO2

Molecular Weight: 405.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1

Standard InChI:  InChI=1S/C21H15ClF3NO2/c22-18-12-16(21(23,24)25)9-10-19(18)28-13-14-5-4-6-15(11-14)20(27)26-17-7-2-1-3-8-17/h1-12H,13H2,(H,26,27)

Standard InChI Key:  MMPLAVIITNNMJR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.9417  -10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6497  -11.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3594  -10.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3566  -10.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6479   -9.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0627   -9.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7720   -9.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4781   -9.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1858   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8915   -9.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8888   -8.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1746   -8.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4719   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7611   -8.3689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.5945   -8.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3042   -8.7576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.5903   -7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.3002   -7.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2350   -9.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2348   -8.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5274  -10.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196   -9.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8231   -8.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1161   -8.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4075   -8.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4103   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1179  -10.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0
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 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860115

   ---

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: 405.80

Molecular Weight (Monoisotopic): 405.0743

AlogP: 6.19

#Rotatable Bonds: 5

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.62

References

1.  (2020)  Modulators of mas-related g-protein receptor x4 and related products and methods, 

Source

Source(1):

• Patent Bioactivity Data