N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C29H20ClF7N2O2 — CID 58920286

About N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920286) has the molecular formula C29H20ClF7N2O2 and a molecular weight of 596.93 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58920286
• Molecular Formula: C29H20ClF7N2O2
• Molecular Weight: 596.93 g/mol
• Exact Mass: 596.11
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H20ClF7N2O2/c30-21-10-12-25(38-16-21)27(15-18-5-2-1-3-6-18,20-7-4-8-22(14-20)41-17-28(32,33)34)39-26(40)19-9-11-24(31)23(13-19)29(35,36)37/h1-14,16H,15,17H2,(H,39,40)/t27-/m0/s1
• InChIKey: BKJASZJHKGGVGS-MHZLTWQESA-N
• XLogP: 7.75
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.93
LogP ≤ 5	7.75
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)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920286) is N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@@](Cc1ccccc1)(c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is BKJASZJHKGGVGS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H20ClF7N2O2/c30-21-10-12-25(38-16-21)27(15-18-5-2-1-3-6-18,20-7-4-8-22(14-20)41-17-28(32,33)34)39-26(40)19-9-11-24(31)23(13-19)29(35,36)37/h1-14,16H,15,17H2,(H,39,40)/t27-/m0/s1.

What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 596.93 g/mol, XLogP of 7.75, 8 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)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).