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

C26H28F3N3O — CID 68766345

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

(2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 68766345) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
• PubChem CID: 68766345
• Molecular Formula: C26H28F3N3O
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: (2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-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(C)c(C)c1)c1ccccc1
• InChI: InChI=1S/C26H28F3N3O/c1-17-9-12-21(15-18(17)2)22(13-10-19-11-14-23(31-16-19)26(27,28)29)32-24(25(33)30-3)20-7-5-4-6-8-20/h4-9,11-12,14-16,22,24,32H,10,13H2,1-3H3,(H,30,33)/t22-,24-/m0/s1
• InChIKey: USQLGYLJKBQLEI-UPVQGACJSA-N
• XLogP: 5.47
• 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	455.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 68766345) is (2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

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

The canonical SMILES for (2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-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(C)c(C)c1)c1ccccc1.

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

The InChIKey is USQLGYLJKBQLEI-UPVQGACJSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-17-9-12-21(15-18(17)2)22(13-10-19-11-14-23(31-16-19)26(27,28)29)32-24(25(33)30-3)20-7-5-4-6-8-20/h4-9,11-12,14-16,22,24,32H,10,13H2,1-3H3,(H,30,33)/t22-,24-/m0/s1.

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

(2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 455.52 g/mol, XLogP of 5.47, 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-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 68766345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).