N-(3,5-Bis(trifluoromethyl)phenyl)-2,4,6-trimethylaniline

ID: ALA3809121

PubChem CID: 127044874

Max Phase: Preclinical

Molecular Formula: C17H15F6N

Molecular Weight: 347.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1

Standard InChI:  InChI=1S/C17H15F6N/c1-9-4-10(2)15(11(3)5-9)24-14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h4-8,24H,1-3H3

Standard InChI Key:  UFLGBCWVIPFMCQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252   -5.4177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -7.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -6.6175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -7.1954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -5.3915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -6.5913    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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
  6 15  1  0
  2 16  1  0
 12 17  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 17 23  1  0
 17 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809121

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 347.30

Molecular Weight (Monoisotopic): 347.1109

AlogP: 6.39

#Rotatable Bonds: 2

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.16

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.06

References

1. Wild CT, Zhu Y, Na Y, Mei F, Ynalvez MA, Chen H, Cheng X, Zhou J..  (2016)  Functionalized N,N-Diphenylamines as Potent and Selective EPAC2 Inhibitors.,  7  (5): [PMID:27190593] [10.1021/acsmedchemlett.5b00477]

Source

Source(1):

• Scientific Literature