1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C25H21F5N4O6S — CID 162606029

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)C1=CC=C(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)N(O)C1
InChIInChI=1S/C25H21F5N4O6S/c1-2-41(37,38)17-8-7-16(34(36)13-17)11-31-22(35)14-6-9-19-18(10-14)32-23(24(26,27)28)33(19)12-15-4-3-5-20-21(15)40-25(29,30)39-20/h3-10,36H,2,11-13H2,1H3,(H,31,35)
InChIKeyLOGVXEMDAFHQJV-UHFFFAOYSA-N
MW600.52 g/mol
LogP4.06
Rot. Bonds7

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 162606029) has the molecular formula C25H21F5N4O6S and a molecular weight of 600.52 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID162606029
Molecular FormulaC25H21F5N4O6S
Molecular Weight600.52 g/mol
Exact Mass600.11
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)C1=CC=C(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)N(O)C1
InChIInChI=1S/C25H21F5N4O6S/c1-2-41(37,38)17-8-7-16(34(36)13-17)11-31-22(35)14-6-9-19-18(10-14)32-23(24(26,27)28)33(19)12-15-4-3-5-20-21(15)40-25(29,30)39-20/h3-10,36H,2,11-13H2,1H3,(H,31,35)
InChIKeyLOGVXEMDAFHQJV-UHFFFAOYSA-N
XLogP4.06
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 162606029) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)C1=CC=C(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)N(O)C1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is LOGVXEMDAFHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O6S/c1-2-41(37,38)17-8-7-16(34(36)13-17)11-31-22(35)14-6-9-19-18(10-14)32-23(24(26,27)28)33(19)12-15-4-3-5-20-21(15)40-25(29,30)39-20/h3-10,36H,2,11-13H2,1H3,(H,31,35).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 600.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162606029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).