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

C27H23F5N4O6S — CID 130293619

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](COC)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C27H23F5N4O6S/c1-3-43(38,39)17-8-9-18(33-12-17)20(14-40-2)34-24(37)15-7-10-21-19(11-15)35-25(26(28,29)30)36(21)13-16-5-4-6-22-23(16)42-27(31,32)41-22/h4-12,20H,3,13-14H2,1-2H3,(H,34,37)/t20-/m0/s1
InChIKeyQZUYYYSBFADSHG-FQEVSTJZSA-N
MW626.56 g/mol
LogP4.73
Rot. Bonds9

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130293619) has the molecular formula C27H23F5N4O6S and a molecular weight of 626.56 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-methoxyethyl]-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-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130293619
Molecular FormulaC27H23F5N4O6S
Molecular Weight626.56 g/mol
Exact Mass626.13
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](COC)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C27H23F5N4O6S/c1-3-43(38,39)17-8-9-18(33-12-17)20(14-40-2)34-24(37)15-7-10-21-19(11-15)35-25(26(28,29)30)36(21)13-16-5-4-6-22-23(16)42-27(31,32)41-22/h4-12,20H,3,13-14H2,1-2H3,(H,34,37)/t20-/m0/s1
InChIKeyQZUYYYSBFADSHG-FQEVSTJZSA-N
XLogP4.73
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
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-methoxyethyl]-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-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130293619) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-methoxyethyl]-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-methoxyethyl]-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-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](COC)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-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is QZUYYYSBFADSHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23F5N4O6S/c1-3-43(38,39)17-8-9-18(33-12-17)20(14-40-2)34-24(37)15-7-10-21-19(11-15)35-25(26(28,29)30)36(21)13-16-5-4-6-22-23(16)42-27(31,32)41-22/h4-12,20H,3,13-14H2,1-2H3,(H,34,37)/t20-/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-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 626.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 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-methoxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130293619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).