3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-N-(3-methoxypropyl)benzamide

ID: ALA4861738

PubChem CID: 155154018

Max Phase: Preclinical

Molecular Formula: C19H19ClF3NO3

Molecular Weight: 401.81

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H19ClF3NO3/c1-26-9-3-8-24-18(25)14-5-2-4-13(10-14)12-27-17-7-6-15(11-16(17)20)19(21,22)23/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,24,25)

Standard InChI Key:  MCSDDJPYBXCCHY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.0202  -15.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191  -16.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271  -16.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368  -16.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339  -15.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253  -15.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401  -15.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493  -15.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5555  -15.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632  -15.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689  -15.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662  -14.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -13.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5492  -14.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384  -13.9902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6718  -13.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816  -14.3789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6677  -13.1568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3776  -13.5579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124  -15.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122  -14.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048  -15.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970  -15.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894  -15.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816  -15.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740  -15.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662  -15.2182    0.0000 C   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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861738

   ---

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: 401.81

Molecular Weight (Monoisotopic): 401.1006

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.51

References

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

Source

Source(1):

• Patent Bioactivity Data