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

ID: ALA4861423

PubChem CID: 155154400

Max Phase: Preclinical

Molecular Formula: C19H20ClF3N2O2

Molecular Weight: 400.83

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H20ClF3N2O2/c1-25(2)9-8-24-18(26)14-5-3-4-13(10-14)12-27-17-7-6-15(11-16(17)20)19(21,22)23/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,26)

Standard InChI Key:  LWABJCINXRLBKX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.1741  -22.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730  -22.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810  -23.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907  -22.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879  -22.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792  -21.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940  -21.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033  -22.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094  -21.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171  -22.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228  -21.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1201  -20.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4059  -20.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032  -20.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923  -20.4658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8258  -20.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5355  -20.8545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216  -19.6324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315  -20.0336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663  -21.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661  -20.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587  -22.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509  -21.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433  -22.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355  -21.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279  -22.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353  -20.8763    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
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861423

   ---

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: 400.83

Molecular Weight (Monoisotopic): 400.1165

AlogP: 4.23

#Rotatable Bonds: 7

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 4.11

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.70

References

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

Source

Source(1):

• Patent Bioactivity Data