N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C25H20ClF3N4O3 — CID 71267445

IUPACN-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H20ClF3N4O3/c1-13-18(26)8-5-9-19(13)32-24(35)16-10-14(11-20-22(16)33-21(31-20)12-36-2)30-23(34)15-6-3-4-7-17(15)25(27,28)29/h3-11H,12H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyZPONWJXTHMDOSV-UHFFFAOYSA-N
MW516.91 g/mol
LogP6.19
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71267445) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID71267445
Molecular FormulaC25H20ClF3N4O3
Molecular Weight516.91 g/mol
Exact Mass516.12
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H20ClF3N4O3/c1-13-18(26)8-5-9-19(13)32-24(35)16-10-14(11-20-22(16)33-21(31-20)12-36-2)30-23(34)15-6-3-4-7-17(15)25(27,28)29/h3-11H,12H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyZPONWJXTHMDOSV-UHFFFAOYSA-N
XLogP6.19
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71267445) is N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is ZPONWJXTHMDOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c1-13-18(26)8-5-9-19(13)32-24(35)16-10-14(11-20-22(16)33-21(31-20)12-36-2)30-23(34)15-6-3-4-7-17(15)25(27,28)29/h3-11H,12H2,1-2H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 516.91 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).