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

C27H22F3N3O5S — CID 146256896

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 146256896) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 146256896
• Molecular Formula: C27H22F3N3O5S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.12
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
• SMILES: CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C27H22F3N3O5S/c1-39(35,36)19-8-5-16(6-9-19)14-31-24(34)17-7-10-21-20(13-17)32-25(26(28)11-12-26)33(21)15-18-3-2-4-22-23(18)38-27(29,30)37-22/h2-10,13H,11-12,14-15H2,1H3,(H,31,34)
• InChIKey: GAUQLICSHNTCEM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	4.70
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]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (CID 146256896) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)cc1.

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

The InChIKey is GAUQLICSHNTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c1-39(35,36)19-8-5-16(6-9-19)14-31-24(34)17-7-10-21-20(13-17)32-25(26(28)11-12-26)33(21)15-18-3-2-4-22-23(18)38-27(29,30)37-22/h2-10,13H,11-12,14-15H2,1H3,(H,31,34).

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 557.55 g/mol, XLogP of 4.70, 7 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]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146256896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).