N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate

C32H25ClF3N4O5S- — CID 152754181

About N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate

N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 152754181) has the molecular formula C32H25ClF3N4O5S- and a molecular weight of 670.09 g/mol. Its IUPAC name is N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
• PubChem CID: 152754181
• Molecular Formula: C32H25ClF3N4O5S-
• Molecular Weight: 670.09 g/mol
• Exact Mass: 669.12
• IUPAC Name: N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)N(CCc2ccc(-n3c(CCC(=O)c4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)C(=O)[O-])cc1
• InChI: InChI=1S/C32H26ClF3N4O5S/c1-20-5-11-23(12-6-20)46(44,45)39(31(42)43)17-15-21-7-9-22(10-8-21)40-28-19-25(33)24(32(34,35)36)18-27(28)38-30(40)14-13-29(41)26-4-2-3-16-37-26/h2-12,16,18-19H,13-15,17H2,1H3,(H,42,43)/p-1
• InChIKey: ZLZLADCAGOJRIO-UHFFFAOYSA-M
• XLogP: 5.79
• TPSA: 125.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.09
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?

The IUPAC name of N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 152754181) is N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate.

What is the SMILES notation for N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?

The canonical SMILES for N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CCc2ccc(-n3c(CCC(=O)c4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)C(=O)[O-])cc1.

What is the InChIKey of N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?

The InChIKey is ZLZLADCAGOJRIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26ClF3N4O5S/c1-20-5-11-23(12-6-20)46(44,45)39(31(42)43)17-15-21-7-9-22(10-8-21)40-28-19-25(33)24(32(34,35)36)18-27(28)38-30(40)14-13-29(41)26-4-2-3-16-37-26/h2-12,16,18-19H,13-15,17H2,1H3,(H,42,43)/p-1.

What are the key properties of N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?

N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 670.09 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 152754181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).