1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C27H22F5N3O5S — CID 130293618

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130293618) has the molecular formula C27H22F5N3O5S and a molecular weight of 595.55 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• PubChem CID: 130293618
• Molecular Formula: C27H22F5N3O5S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 595.12
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• SMILES: CCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C27H22F5N3O5S/c1-2-12-41(37,38)19-9-6-16(7-10-19)14-33-24(36)17-8-11-21-20(13-17)34-25(26(28,29)30)35(21)15-18-4-3-5-22-23(18)40-27(31,32)39-22/h3-11,13H,2,12,14-15H2,1H3,(H,33,36)
• InChIKey: MUVSRQDGCQOOLT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130293618) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.

What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

The InChIKey is MUVSRQDGCQOOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O5S/c1-2-12-41(37,38)19-9-6-16(7-10-19)14-33-24(36)17-8-11-21-20(13-17)34-25(26(28,29)30)35(21)15-18-4-3-5-22-23(18)40-27(31,32)39-22/h3-11,13H,2,12,14-15H2,1H3,(H,33,36).

What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 595.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130293618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).