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

C25H23F6N3O — CID 87565504

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

2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (PubChem CID 87565504) has the molecular formula C25H23F6N3O and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
• PubChem CID: 87565504
• Molecular Formula: C25H23F6N3O
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
• SMILES: CNC(=O)C(N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1cc(F)ccc1F
• InChI: InChI=1S/C25H23F6N3O/c1-14-11-16(5-7-19(14)27)21(9-3-15-4-10-22(33-13-15)25(29,30)31)34-23(24(35)32-2)18-12-17(26)6-8-20(18)28/h4-8,10-13,21,23,34H,3,9H2,1-2H3,(H,32,35)/t21-,23?/m1/s1
• InChIKey: NXSVIKRPSYPUJW-FKHAVUOCSA-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 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?

The IUPAC name of 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (CID 87565504) is 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.

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

The canonical SMILES for 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is CNC(=O)C(N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1cc(F)ccc1F.

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

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

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

2-(2,5-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 2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is sourced from PubChem (CID 87565504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).