(2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide

C25H23F6N3O — CID 87566559

About (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide

(2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (PubChem CID 87566559) has the molecular formula C25H23F6N3O and a molecular weight of 495.47 g/mol. Its IUPAC name is (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
• PubChem CID: 87566559
• Molecular Formula: C25H23F6N3O
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.17
• IUPAC Name: (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
• SMILES: CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C25H23F6N3O/c1-14-9-16(5-6-20(14)28)21(7-3-15-4-8-22(33-13-15)25(29,30)31)34-23(24(35)32-2)17-10-18(26)12-19(27)11-17/h4-6,8-13,21,23,34H,3,7H2,1-2H3,(H,32,35)/t21-,23+/m1/s1
• InChIKey: QPDKMFIPNZOISE-GGAORHGYSA-N
• XLogP: 5.58
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?

The IUPAC name of (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (CID 87566559) is (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.

What is the SMILES notation for (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?

The canonical SMILES for (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1cc(F)cc(F)c1.

What is the InChIKey of (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?

The InChIKey is QPDKMFIPNZOISE-GGAORHGYSA-N. The full InChI is InChI=1S/C25H23F6N3O/c1-14-9-16(5-6-20(14)28)21(7-3-15-4-8-22(33-13-15)25(29,30)31)34-23(24(35)32-2)17-10-18(26)12-19(27)11-17/h4-6,8-13,21,23,34H,3,7H2,1-2H3,(H,32,35)/t21-,23+/m1/s1.

What are the key properties of (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?

(2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide has a molecular weight of 495.47 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is sourced from PubChem (CID 87566559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).