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

C29H20ClF7N2O — CID 58920287

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920287) has the molecular formula C29H20ClF7N2O and a molecular weight of 580.93 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58920287
• Molecular Formula: C29H20ClF7N2O
• Molecular Weight: 580.93 g/mol
• Exact Mass: 580.12
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
• InChI: InChI=1S/C29H20ClF7N2O/c1-17-7-9-20(14-22(17)28(32,33)34)27(15-18-5-3-2-4-6-18,25-12-10-21(30)16-38-25)39-26(40)19-8-11-24(31)23(13-19)29(35,36)37/h2-14,16H,15H2,1H3,(H,39,40)/t27-/m1/s1
• InChIKey: SQCZVQVYLSLXEX-HHHXNRCGSA-N
• XLogP: 8.14
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.93
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920287) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is Cc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.

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

The InChIKey is SQCZVQVYLSLXEX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H20ClF7N2O/c1-17-7-9-20(14-22(17)28(32,33)34)27(15-18-5-3-2-4-6-18,25-12-10-21(30)16-38-25)39-26(40)19-8-11-24(31)23(13-19)29(35,36)37/h2-14,16H,15H2,1H3,(H,39,40)/t27-/m1/s1.

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 580.93 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).