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

C31H24ClF7N2O3 — CID 58920520

About (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)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-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 58920520) has the molecular formula C31H24ClF7N2O3 and a molecular weight of 640.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)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-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• PubChem CID: 58920520
• Molecular Formula: C31H24ClF7N2O3
• Molecular Weight: 640.98 g/mol
• Exact Mass: 640.14
• IUPAC Name: (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• SMILES: COc1ccccc1C[C@](NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C31H24ClF7N2O3/c1-43-25-11-7-6-8-19(25)17-28(26-13-12-23(32)18-40-26,21-14-22(30(34,35)36)16-24(33)15-21)41-27(42)29(44-2,31(37,38)39)20-9-4-3-5-10-20/h3-16,18H,17H2,1-2H3,(H,41,42)/t28-,29-/m0/s1
• InChIKey: OTJHTQKZPNAWMR-VMPREFPWSA-N
• XLogP: 7.61
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.98
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methoxyphenyl)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-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 58920520) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is COc1ccccc1C[C@](NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

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

The InChIKey is OTJHTQKZPNAWMR-VMPREFPWSA-N. The full InChI is InChI=1S/C31H24ClF7N2O3/c1-43-25-11-7-6-8-19(25)17-28(26-13-12-23(32)18-40-26,21-14-22(30(34,35)36)16-24(33)15-21)41-27(42)29(44-2,31(37,38)39)20-9-4-3-5-10-20/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-methoxyphenyl)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-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 640.98 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 58920520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).