(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide

C27H30F3N3O — CID 163493716

About (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide

(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 163493716) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide
• PubChem CID: 163493716
• Molecular Formula: C27H30F3N3O
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.23
• IUPAC Name: (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide
• SMILES: CNC(=O)[C@H](N[C@@H](CCCc1ccc(C(F)(F)F)nc1)c1ccc(C)c(C)c1)c1ccccc1
• InChI: InChI=1S/C27H30F3N3O/c1-18-12-14-22(16-19(18)2)23(33-25(26(34)31-3)21-9-5-4-6-10-21)11-7-8-20-13-15-24(32-17-20)27(28,29)30/h4-6,9-10,12-17,23,25,33H,7-8,11H2,1-3H3,(H,31,34)/t23-,25+/m0/s1
• InChIKey: COVQSGKWDGGJHC-UKILVPOCSA-N
• XLogP: 5.86
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide?

The IUPAC name of (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide (CID 163493716) is (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide?

The canonical SMILES for (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@H](N[C@@H](CCCc1ccc(C(F)(F)F)nc1)c1ccc(C)c(C)c1)c1ccccc1.

What is the InChIKey of (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide?

The InChIKey is COVQSGKWDGGJHC-UKILVPOCSA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-18-12-14-22(16-19(18)2)23(33-25(26(34)31-3)21-9-5-4-6-10-21)11-7-8-20-13-15-24(32-17-20)27(28,29)30/h4-6,9-10,12-17,23,25,33H,7-8,11H2,1-3H3,(H,31,34)/t23-,25+/m0/s1.

What are the key properties of (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide?

(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 469.55 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 163493716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).