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

C26H21F5N4O6S — CID 130277508

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C26H21F5N4O6S/c1-2-42(38,39)16-7-8-17(32-11-16)19(13-36)33-23(37)14-6-9-20-18(10-14)34-24(25(27,28)29)35(20)12-15-4-3-5-21-22(15)41-26(30,31)40-21/h3-11,19,36H,2,12-13H2,1H3,(H,33,37)/t19-/m0/s1
InChIKeyAVXVHROYBKZLMT-IBGZPJMESA-N
MW612.53 g/mol
LogP4.08
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277508) has the molecular formula C26H21F5N4O6S and a molecular weight of 612.53 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277508
Molecular FormulaC26H21F5N4O6S
Molecular Weight612.53 g/mol
Exact Mass612.11
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C26H21F5N4O6S/c1-2-42(38,39)16-7-8-17(32-11-16)19(13-36)33-23(37)14-6-9-20-18(10-14)34-24(25(27,28)29)35(20)12-15-4-3-5-21-22(15)41-26(30,31)40-21/h3-11,19,36H,2,12-13H2,1H3,(H,33,37)/t19-/m0/s1
InChIKeyAVXVHROYBKZLMT-IBGZPJMESA-N
XLogP4.08
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.53
LogP ≤ 54.08
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-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277508) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=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-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is AVXVHROYBKZLMT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F5N4O6S/c1-2-42(38,39)16-7-8-17(32-11-16)19(13-36)33-23(37)14-6-9-20-18(10-14)34-24(25(27,28)29)35(20)12-15-4-3-5-21-22(15)41-26(30,31)40-21/h3-11,19,36H,2,12-13H2,1H3,(H,33,37)/t19-/m0/s1.
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 612.53 g/mol, XLogP of 4.08, 8 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-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).