1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide

C26H21F4N3O6S — CID 146256846

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide (PubChem CID 146256846) has the molecular formula C26H21F4N3O6S and a molecular weight of 579.53 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide
• PubChem CID: 146256846
• Molecular Formula: C26H21F4N3O6S
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.11
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide
• SMILES: CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C26H21F4N3O6S/c1-40(36,37)17-8-5-14(6-9-17)19(13-34)32-25(35)15-7-10-20-18(11-15)31-24(23(27)28)33(20)12-16-3-2-4-21-22(16)39-26(29,30)38-21/h2-11,19,23,34H,12-13H2,1H3,(H,32,35)/t19-/m0/s1
• InChIKey: MDVIADAUTJSVKH-IBGZPJMESA-N
• XLogP: 4.21
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	4.21
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]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide (CID 146256846) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide is CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.

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

The InChIKey is MDVIADAUTJSVKH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F4N3O6S/c1-40(36,37)17-8-5-14(6-9-17)19(13-34)32-25(35)15-7-10-20-18(11-15)31-24(23(27)28)33(20)12-16-3-2-4-21-22(16)39-26(29,30)38-21/h2-11,19,23,34H,12-13H2,1H3,(H,32,35)/t19-/m0/s1.

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 579.53 g/mol, XLogP of 4.21, 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]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146256846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).