N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide

C26H21ClF4N2O2 — CID 58920434

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide (PubChem CID 58920434) has the molecular formula C26H21ClF4N2O2 and a molecular weight of 504.91 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide
• PubChem CID: 58920434
• Molecular Formula: C26H21ClF4N2O2
• Molecular Weight: 504.91 g/mol
• Exact Mass: 504.12
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide
• SMILES: O=C1CCC(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)C1
• InChI: InChI=1S/C26H21ClF4N2O2/c27-20-7-9-23(32-15-20)25(14-16-4-2-1-3-5-16,33-24(35)17-6-8-22(34)10-17)18-11-19(26(29,30)31)13-21(28)12-18/h1-5,7,9,11-13,15,17H,6,8,10,14H2,(H,33,35)/t17?,25-/m0/s1
• InChIKey: WCFYJFVDBKQXHV-HHPDBAQJSA-N
• XLogP: 5.86
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.91
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide (CID 58920434) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide is O=C1CCC(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)C1.

What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide?

The InChIKey is WCFYJFVDBKQXHV-HHPDBAQJSA-N. The full InChI is InChI=1S/C26H21ClF4N2O2/c27-20-7-9-23(32-15-20)25(14-16-4-2-1-3-5-16,33-24(35)17-6-8-22(34)10-17)18-11-19(26(29,30)31)13-21(28)12-18/h1-5,7,9,11-13,15,17H,6,8,10,14H2,(H,33,35)/t17?,25-/m0/s1.

What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 504.91 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 58920434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).