N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C26H23F3N4O3 — CID 71267492

IUPACN-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccc(C)cc3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H23F3N4O3/c1-14-8-9-20(15(2)10-14)32-25(35)18-11-16(12-21-23(18)33-22(31-21)13-36-3)30-24(34)17-6-4-5-7-19(17)26(27,28)29/h4-12H,13H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyNRZVXQVHDYEQAA-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.85
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71267492) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID71267492
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccc(C)cc3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H23F3N4O3/c1-14-8-9-20(15(2)10-14)32-25(35)18-11-16(12-21-23(18)33-22(31-21)13-36-3)30-24(34)17-6-4-5-7-19(17)26(27,28)29/h4-12H,13H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyNRZVXQVHDYEQAA-UHFFFAOYSA-N
XLogP5.85
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71267492) is N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3ccc(C)cc3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is NRZVXQVHDYEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-14-8-9-20(15(2)10-14)32-25(35)18-11-16(12-21-23(18)33-22(31-21)13-36-3)30-24(34)17-6-4-5-7-19(17)26(27,28)29/h4-12H,13H2,1-3H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).