(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

C31H24ClF7N2O2 — CID 58920599

About (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 58920599) has the molecular formula C31H24ClF7N2O2 and a molecular weight of 624.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• PubChem CID: 58920599
• Molecular Formula: C31H24ClF7N2O2
• Molecular Weight: 624.98 g/mol
• Exact Mass: 624.14
• IUPAC Name: (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• SMILES: CO[C@](C(=O)N[C@@](Cc1ccccc1C)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H24ClF7N2O2/c1-19-8-6-7-9-20(19)17-28(26-13-12-24(32)18-40-26,22-14-23(30(34,35)36)16-25(33)15-22)41-27(42)29(43-2,31(37,38)39)21-10-4-3-5-11-21/h3-16,18H,17H2,1-2H3,(H,41,42)/t28-,29-/m0/s1
• InChIKey: RZIFUQMJAPLCME-VMPREFPWSA-N
• XLogP: 7.91
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.98
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 58920599) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The canonical SMILES for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@](C(=O)N[C@@](Cc1ccccc1C)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The InChIKey is RZIFUQMJAPLCME-VMPREFPWSA-N. The full InChI is InChI=1S/C31H24ClF7N2O2/c1-19-8-6-7-9-20(19)17-28(26-13-12-24(32)18-40-26,22-14-23(30(34,35)36)16-25(33)15-22)41-27(42)29(43-2,31(37,38)39)21-10-4-3-5-11-21/h3-16,18H,17H2,1-2H3,(H,41,42)/t28-,29-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 624.98 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 58920599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).