1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C27H21F5N4O6S — CID 130277496

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCNC(=O)CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H21F5N4O6S/c1-33-22(37)14-43(39,40)18-8-5-15(6-9-18)12-34-24(38)16-7-10-20-19(11-16)35-25(26(28,29)30)36(20)13-17-3-2-4-21-23(17)42-27(31,32)41-21/h2-11H,12-14H2,1H3,(H,33,37)(H,34,38)
InChIKeyAPEDESPDYIILRV-UHFFFAOYSA-N
MW624.54 g/mol
LogP3.87
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277496) has the molecular formula C27H21F5N4O6S and a molecular weight of 624.54 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277496
Molecular FormulaC27H21F5N4O6S
Molecular Weight624.54 g/mol
Exact Mass624.11
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCNC(=O)CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H21F5N4O6S/c1-33-22(37)14-43(39,40)18-8-5-15(6-9-18)12-34-24(38)16-7-10-20-19(11-16)35-25(26(28,29)30)36(20)13-17-3-2-4-21-23(17)42-27(31,32)41-21/h2-11H,12-14H2,1H3,(H,33,37)(H,34,38)
InChIKeyAPEDESPDYIILRV-UHFFFAOYSA-N
XLogP3.87
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277496) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CNC(=O)CS(=O)(=O)c1ccc(CNC(=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-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is APEDESPDYIILRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N4O6S/c1-33-22(37)14-43(39,40)18-8-5-15(6-9-18)12-34-24(38)16-7-10-20-19(11-16)35-25(26(28,29)30)36(20)13-17-3-2-4-21-23(17)42-27(31,32)41-21/h2-11H,12-14H2,1H3,(H,33,37)(H,34,38).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 624.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 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-[[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).