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

C25H19F5N4O5S — CID 130293566

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C25H19F5N4O5S/c1-2-40(36,37)17-8-7-16(31-12-17)11-32-22(35)14-6-9-19-18(10-14)33-23(24(26,27)28)34(19)13-15-4-3-5-20-21(15)39-25(29,30)38-20/h3-10,12H,2,11,13H2,1H3,(H,32,35)
InChIKeyNAZQULWCWRHQDL-UHFFFAOYSA-N
MW582.51 g/mol
LogP4.54
Rot. Bonds7

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130293566) has the molecular formula C25H19F5N4O5S and a molecular weight of 582.51 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130293566
Molecular FormulaC25H19F5N4O5S
Molecular Weight582.51 g/mol
Exact Mass582.10
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C25H19F5N4O5S/c1-2-40(36,37)17-8-7-16(31-12-17)11-32-22(35)14-6-9-19-18(10-14)33-23(24(26,27)28)34(19)13-15-4-3-5-20-21(15)39-25(29,30)38-20/h3-10,12H,2,11,13H2,1H3,(H,32,35)
InChIKeyNAZQULWCWRHQDL-UHFFFAOYSA-N
XLogP4.54
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
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-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130293566) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is NAZQULWCWRHQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O5S/c1-2-40(36,37)17-8-7-16(31-12-17)11-32-22(35)14-6-9-19-18(10-14)33-23(24(26,27)28)34(19)13-15-4-3-5-20-21(15)39-25(29,30)38-20/h3-10,12H,2,11,13H2,1H3,(H,32,35).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 582.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 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-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130293566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).