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

C25H25F5N4O6S — CID 130277481

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)CCO)CC1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C25H25F5N4O6S/c26-24(27,28)23-32-18-12-16(22(36)31-13-15-6-8-33(9-7-15)41(37,38)11-10-35)4-5-19(18)34(23)14-17-2-1-3-20-21(17)40-25(29,30)39-20/h1-5,12,15,35H,6-11,13-14H2,(H,31,36)
InChIKeyZSJKRUCAKOKQDL-UHFFFAOYSA-N
MW604.55 g/mol
LogP3.19
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277481) 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-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277481
Molecular FormulaC25H25F5N4O6S
Molecular Weight604.55 g/mol
Exact Mass604.14
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)CCO)CC1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C25H25F5N4O6S/c26-24(27,28)23-32-18-12-16(22(36)31-13-15-6-8-33(9-7-15)41(37,38)11-10-35)4-5-19(18)34(23)14-17-2-1-3-20-21(17)40-25(29,30)39-20/h1-5,12,15,35H,6-11,13-14H2,(H,31,36)
InChIKeyZSJKRUCAKOKQDL-UHFFFAOYSA-N
XLogP3.19
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-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-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277481) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-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-4-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-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is O=C(NCC1CCN(S(=O)(=O)CCO)CC1)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-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is ZSJKRUCAKOKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O6S/c26-24(27,28)23-32-18-12-16(22(36)31-13-15-6-8-33(9-7-15)41(37,38)11-10-35)4-5-19(18)34(23)14-17-2-1-3-20-21(17)40-25(29,30)39-20/h1-5,12,15,35H,6-11,13-14H2,(H,31,36).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 604.55 g/mol, XLogP of 3.19, 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-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).