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

C28H24F5N3O7S — CID 130277660

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)(CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C28H24F5N3O7S/c1-2-44(40,41)19-9-7-18(8-10-19)26(14-37,15-38)35-24(39)16-6-11-21-20(12-16)34-25(27(29,30)31)36(21)13-17-4-3-5-22-23(17)43-28(32,33)42-22/h3-12,37-38H,2,13-15H2,1H3,(H,35,39)
InChIKeyNNTFTEWZWRFUOQ-UHFFFAOYSA-N
MW641.57 g/mol
LogP3.83
Rot. Bonds9

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277660) has the molecular formula C28H24F5N3O7S and a molecular weight of 641.57 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277660
Molecular FormulaC28H24F5N3O7S
Molecular Weight641.57 g/mol
Exact Mass641.13
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)(CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C28H24F5N3O7S/c1-2-44(40,41)19-9-7-18(8-10-19)26(14-37,15-38)35-24(39)16-6-11-21-20(12-16)34-25(27(29,30)31)36(21)13-17-4-3-5-22-23(17)43-28(32,33)42-22/h3-12,37-38H,2,13-15H2,1H3,(H,35,39)
InChIKeyNNTFTEWZWRFUOQ-UHFFFAOYSA-N
XLogP3.83
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
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-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277660) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(C(CO)(CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is NNTFTEWZWRFUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N3O7S/c1-2-44(40,41)19-9-7-18(8-10-19)26(14-37,15-38)35-24(39)16-6-11-21-20(12-16)34-25(27(29,30)31)36(21)13-17-4-3-5-22-23(17)43-28(32,33)42-22/h3-12,37-38H,2,13-15H2,1H3,(H,35,39).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 641.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 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-[2-(4-ethylsulfonylphenyl)-1,3-dihydroxypropan-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).