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

C25H25F5N4O6S — CID 130277580

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277580) has the molecular formula C25H25F5N4O6S and a molecular weight of 604.55 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• PubChem CID: 130277580
• Molecular Formula: C25H25F5N4O6S
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.14
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• SMILES: O=C(NCC1CCCCN1S(=O)(=O)CCO)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/C25H25F5N4O6S/c26-24(27,28)23-32-18-12-15(22(36)31-13-17-5-1-2-9-34(17)41(37,38)11-10-35)7-8-19(18)33(23)14-16-4-3-6-20-21(16)40-25(29,30)39-20/h3-4,6-8,12,17,35H,1-2,5,9-11,13-14H2,(H,31,36)
• InChIKey: VOXYUKNJWRJABC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277580) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is O=C(NCC1CCCCN1S(=O)(=O)CCO)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2.

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

The InChIKey is VOXYUKNJWRJABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O6S/c26-24(27,28)23-32-18-12-15(22(36)31-13-17-5-1-2-9-34(17)41(37,38)11-10-35)7-8-19(18)33(23)14-16-4-3-6-20-21(16)40-25(29,30)39-20/h3-4,6-8,12,17,35H,1-2,5,9-11,13-14H2,(H,31,36).

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 604.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).