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

C31H21ClF7N3O2 — CID 58919933

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

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 58919933) has the molecular formula C31H21ClF7N3O2 and a molecular weight of 635.97 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• PubChem CID: 58919933
• Molecular Formula: C31H21ClF7N3O2
• Molecular Weight: 635.97 g/mol
• Exact Mass: 635.12
• IUPAC Name: (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• SMILES: CO[C@](C(=O)N[C@@](Cc1cccc(C#N)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H21ClF7N3O2/c1-44-29(31(37,38)39,21-8-3-2-4-9-21)27(43)42-28(26-11-10-24(32)18-41-26,16-19-6-5-7-20(12-19)17-40)22-13-23(30(34,35)36)15-25(33)14-22/h2-15,18H,16H2,1H3,(H,42,43)/t28-,29-/m0/s1
• InChIKey: AVAGHPGWZAFTNI-VMPREFPWSA-N
• XLogP: 7.47
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.97
LogP ≤ 5	7.47
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)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 58919933) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@](C(=O)N[C@@](Cc1cccc(C#N)c1)(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)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The InChIKey is AVAGHPGWZAFTNI-VMPREFPWSA-N. The full InChI is InChI=1S/C31H21ClF7N3O2/c1-44-29(31(37,38)39,21-8-3-2-4-9-21)27(43)42-28(26-11-10-24(32)18-41-26,16-19-6-5-7-20(12-19)17-40)22-13-23(30(34,35)36)15-25(33)14-22/h2-15,18H,16H2,1H3,(H,42,43)/t28-,29-/m0/s1.

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

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 635.97 g/mol, XLogP of 7.47, 8 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)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 58919933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).