1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium

C84H77F8N8O16S3+ — CID 130277595

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium (PubChem CID 130277595) has the molecular formula C84H77F8N8O16S3+ and a molecular weight of 1702.76 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium
• PubChem CID: 130277595
• Molecular Formula: C84H77F8N8O16S3+
• Molecular Weight: 1702.76 g/mol
• Exact Mass: 1701.45
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H]2CCCO2)n3Cc2cccc3c2OC(F)(F)O3)cc1.CCS(=O)(=O)c1ccc(C[N@@+]2(Cc3cccc4c3OC(F)(F)O4)C(C3CCCO3)=Nc3ccccc32)cc1
• InChI: InChI=1S/C29H27F2N3O6S.C28H27F2N2O5S.C27H23F4N3O5S/c1-2-41(36,37)21-11-8-18(9-12-21)16-32-28(35)19-10-13-23-22(15-19)33-27(25-7-4-14-38-25)34(23)17-20-5-3-6-24-26(20)40-29(30,31)39-24;1-2-38(33,34)21-14-12-19(13-15-21)17-32(18-20-7-5-10-24-26(20)37-28(29,30)36-24)23-9-4-3-8-22(23)31-27(32)25-11-6-16-35-25;1-3-40(36,37)19-10-7-16(8-11-19)14-32-24(35)17-9-12-21-20(13-17)33-25(26(2,28)29)34(21)15-18-5-4-6-22-23(18)39-27(30,31)38-22/h3,5-6,8-13,15,25H,2,4,7,14,16-17H2,1H3,(H,32,35);3-5,7-10,12-15,25H,2,6,11,16-18H2,1H3;4-13H,3,14-15H2,1-2H3,(H,32,35)/q;+1;/t25-;25?,32-;/m10./s1
• InChIKey: QIQDPXSSTJBEHM-QTSLNRNESA-N
• XLogP: 15.95
• TPSA: 282.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.76
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium?

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium (CID 130277595) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium.

What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium?

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H]2CCCO2)n3Cc2cccc3c2OC(F)(F)O3)cc1.CCS(=O)(=O)c1ccc(C[N@@+]2(Cc3cccc4c3OC(F)(F)O4)C(C3CCCO3)=Nc3ccccc32)cc1.

What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium?

The InChIKey is QIQDPXSSTJBEHM-QTSLNRNESA-N. The full InChI is InChI=1S/C29H27F2N3O6S.C28H27F2N2O5S.C27H23F4N3O5S/c1-2-41(36,37)21-11-8-18(9-12-21)16-32-28(35)19-10-13-23-22(15-19)33-27(25-7-4-14-38-25)34(23)17-20-5-3-6-24-26(20)40-29(30,31)39-24;1-2-38(33,34)21-14-12-19(13-15-21)17-32(18-20-7-5-10-24-26(20)37-28(29,30)36-24)23-9-4-3-8-22(23)31-27(32)25-11-6-16-35-25;1-3-40(36,37)19-10-7-16(8-11-19)14-32-24(35)17-9-12-21-20(13-17)33-25(26(2,28)29)34(21)15-18-5-4-6-22-23(18)39-27(30,31)38-22/h3,5-6,8-13,15,25H,2,4,7,14,16-17H2,1H3,(H,32,35);3-5,7-10,12-15,25H,2,6,11,16-18H2,1H3;4-13H,3,14-15H2,1-2H3,(H,32,35)/q;+1;/t25-;25?,32-;/m10./s1.

What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium?

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium has a molecular weight of 1702.76 g/mol, XLogP of 15.95, 23 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium is sourced from PubChem (CID 130277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).