N-((R)-Carbamoylphenylmethyl)-N-[(R)-1-(2,3,5-trifluorophenyl)ethyl]benzamide

ID: ALA4751372

PubChem CID: 118247003

Max Phase: Preclinical

Molecular Formula: C23H19F3N2O2

Molecular Weight: 412.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](c1cc(F)cc(F)c1F)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1

Standard InChI:  InChI=1S/C23H19F3N2O2/c1-14(18-12-17(24)13-19(25)20(18)26)28(23(30)16-10-6-3-7-11-16)21(22(27)29)15-8-4-2-5-9-15/h2-14,21H,1H3,(H2,27,29)/t14-,21-/m1/s1

Standard InChI Key:  HZNMBIXVTRMYDZ-SPLOXXLWSA-N

Molfile:  

 
     RDKit          2D

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   25.7134   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5782   -5.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8707   -5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6577   -6.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2334   -6.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0249   -6.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2335   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6563   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1598   -2.7968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7434   -3.6127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1644   -6.0739    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:

   

   ALA4751372

   N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]benzamide

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: 412.41

Molecular Weight (Monoisotopic): 412.1399

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.14

References

1. Kobayashi JI,Hirasawa H,Fujimori Y,Nakanishi O,Kamada N,Ikeda T,Yamamoto A,Kanbe H.  (2021)  Identification of N-acyl-N-indanyl-α-phenylglycinamides as selective TRPM8 antagonists designed to mitigate the risk of adverse effects.,  30  [PMID:33333445] [10.1016/j.bmc.2020.115903]

Source

Source(1):

• Scientific Literature