2-(4-fluorophenyl)-N-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)acetamide

ID: ALA4873214

PubChem CID: 25123709

Max Phase: Preclinical

Molecular Formula: C21H23F4N3O

Molecular Weight: 409.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C21H23F4N3O/c1-14-8-10-28(11-9-14)20-16(4-7-18(27-20)21(23,24)25)13-26-19(29)12-15-2-5-17(22)6-3-15/h2-7,14H,8-13H2,1H3,(H,26,29)

Standard InChI Key:  VPBOZDLXLZCUTE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.4985   -3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2150   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2122   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4968   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0704   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0702   -0.7710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4929   -5.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2092   -5.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2132   -4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4895   -6.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9301   -3.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6439   -2.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3590   -3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0727   -2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3602   -4.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7879   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7847   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4990   -4.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2137   -4.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2098   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4949   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9294   -4.4756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4873214

   2-(4-fluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]acetamide

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: 409.43

Molecular Weight (Monoisotopic): 409.1777

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.51

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.67

References

1. Kang JM, Kwon SO, Ann J, Lee S, Kim C, Do N, Jeong JJ, Blumberg PM, Ha H, Vu TNL, Yoon S, Choi S, Frank-Foltyn R, Lesch B, Bahrenberg G, Stockhausen H, Christoph T, Lee J..  (2021)  2-(Halogenated Phenyl) acetamides and propanamides as potent TRPV1 antagonists.,  48  [PMID:34273488] [10.1016/j.bmcl.2021.128266]

Source

Source(1):

• Scientific Literature