3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-2-fluorobenzoic acid

ID: ALA4855031

PubChem CID: 155145968

Max Phase: Preclinical

Molecular Formula: C15H9ClF4O3

Molecular Weight: 348.68

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H9ClF4O3/c16-11-6-9(15(18,19)20)4-5-12(11)23-7-8-2-1-3-10(13(8)17)14(21)22/h1-6H,7H2,(H,21,22)

Standard InChI Key:  TWOXPNAILYKJPT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   28.0720  -22.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0708  -23.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7789  -24.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4886  -23.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4857  -22.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7771  -22.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3642  -22.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3640  -21.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6566  -22.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1919  -22.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9011  -22.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6073  -22.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3150  -22.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0206  -22.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0180  -21.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3038  -21.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6010  -21.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7236  -21.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4334  -21.7378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7195  -20.5156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4293  -20.9168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.7747  -21.7584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8902  -21.3490    0.0000 Cl  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
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  6 22  1  0
 17 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855031

   ---

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: 348.68

Molecular Weight (Monoisotopic): 348.0176

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.25

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.25

References

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

Source

Source(1):

• Patent Bioactivity Data