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

C17H10F5N3O3 — CID 130293584

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H10F5N3O3/c18-16(19,20)15-24-10-6-8(14(23)26)4-5-11(10)25(15)7-9-2-1-3-12-13(9)28-17(21,22)27-12/h1-6H,7H2,(H2,23,26)
InChIKeyNXALJDMIFNOWDF-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.52
Rot. Bonds3

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130293584) has the molecular formula C17H10F5N3O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130293584
Molecular FormulaC17H10F5N3O3
Molecular Weight399.28 g/mol
Exact Mass399.06
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H10F5N3O3/c18-16(19,20)15-24-10-6-8(14(23)26)4-5-11(10)25(15)7-9-2-1-3-12-13(9)28-17(21,22)27-12/h1-6H,7H2,(H2,23,26)
InChIKeyNXALJDMIFNOWDF-UHFFFAOYSA-N
XLogP3.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130293584) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is NXALJDMIFNOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N3O3/c18-16(19,20)15-24-10-6-8(14(23)26)4-5-11(10)25(15)7-9-2-1-3-12-13(9)28-17(21,22)27-12/h1-6H,7H2,(H2,23,26).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 399.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130293584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).