methyl 3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-2-fluorobenzoate

ID: ALA4861980

PubChem CID: 155146107

Max Phase: Preclinical

Molecular Formula: C16H11ClF4O3

Molecular Weight: 362.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F

Standard InChI:  InChI=1S/C16H11ClF4O3/c1-23-15(22)11-4-2-3-9(14(11)18)8-24-13-6-5-10(7-12(13)17)16(19,20)21/h2-7H,8H2,1H3

Standard InChI Key:  VGYGRIBPTPVHTH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   28.5755  -16.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5744  -16.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2824  -17.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9921  -16.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9892  -16.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2806  -15.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8677  -15.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8675  -14.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1601  -16.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6954  -15.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4047  -16.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1108  -15.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8185  -16.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5242  -15.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5215  -14.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8073  -14.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1046  -14.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4523  -15.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2782  -14.8082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3937  -14.3988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.2271  -14.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9369  -14.7875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.2230  -13.5654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.9329  -13.9665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
  6 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861980

   ---

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: 362.71

Molecular Weight (Monoisotopic): 362.0333

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.32

References

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

Source

Source(1):

• Patent Bioactivity Data