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

C29H19ClF8N2O2 — CID 58920855

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920855) has the molecular formula C29H19ClF8N2O2 and a molecular weight of 614.92 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58920855
• Molecular Formula: C29H19ClF8N2O2
• Molecular Weight: 614.92 g/mol
• Exact Mass: 614.10
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(NC(Cc1ccccc1)(c1cc(F)cc(OCC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H19ClF8N2O2/c30-20-7-9-25(39-15-20)27(14-17-4-2-1-3-5-17,19-11-21(31)13-22(12-19)42-16-28(33,34)35)40-26(41)18-6-8-24(32)23(10-18)29(36,37)38/h1-13,15H,14,16H2,(H,40,41)
• InChIKey: WBDFKQXKRGJWCY-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920855) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)(c1cc(F)cc(OCC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.

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

The InChIKey is WBDFKQXKRGJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF8N2O2/c30-20-7-9-25(39-15-20)27(14-17-4-2-1-3-5-17,19-11-21(31)13-22(12-19)42-16-28(33,34)35)40-26(41)18-6-8-24(32)23(10-18)29(36,37)38/h1-13,15H,14,16H2,(H,40,41).

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 614.92 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).