(2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide

C25H25ClF3N3O — CID 25097635

About (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide

(2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 25097635) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
• PubChem CID: 25097635
• Molecular Formula: C25H25ClF3N3O
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.16
• IUPAC Name: (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
• SMILES: CNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(C)c1)c1ccccc1
• InChI: InChI=1S/C25H25ClF3N3O/c1-16-14-19(10-11-20(16)26)21(12-8-17-9-13-22(31-15-17)25(27,28)29)32-23(24(33)30-2)18-6-4-3-5-7-18/h3-7,9-11,13-15,21,23,32H,8,12H2,1-2H3,(H,30,33)/t21-,23-/m0/s1
• InChIKey: NLIFGVVMSYZEGF-GMAHTHKFSA-N
• XLogP: 5.81
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?

The IUPAC name of (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 25097635) is (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(C)c1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?

The InChIKey is NLIFGVVMSYZEGF-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c1-16-14-19(10-11-20(16)26)21(12-8-17-9-13-22(31-15-17)25(27,28)29)32-23(24(33)30-2)18-6-4-3-5-7-18/h3-7,9-11,13-15,21,23,32H,8,12H2,1-2H3,(H,30,33)/t21-,23-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?

(2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 475.94 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 25097635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).