2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide

C22H16ClF3N4O — CID 58279308

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide
SMILESCc1cc(C)nc(NC(=O)c2cccc3[nH]c(-c4ccc(Cl)cc4C(F)(F)F)nc23)c1
InChIInChI=1S/C22H16ClF3N4O/c1-11-8-12(2)27-18(9-11)29-21(31)15-4-3-5-17-19(15)30-20(28-17)14-7-6-13(23)10-16(14)22(24,25)26/h3-10H,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyBUJRNPAFQGQIIC-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.17
Rot. Bonds3

About 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide

2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide (PubChem CID 58279308) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide
PubChem CID58279308
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide
SMILESCc1cc(C)nc(NC(=O)c2cccc3[nH]c(-c4ccc(Cl)cc4C(F)(F)F)nc23)c1
InChIInChI=1S/C22H16ClF3N4O/c1-11-8-12(2)27-18(9-11)29-21(31)15-4-3-5-17-19(15)30-20(28-17)14-7-6-13(23)10-16(14)22(24,25)26/h3-10H,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyBUJRNPAFQGQIIC-UHFFFAOYSA-N
XLogP6.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279310
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279101
2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)-1H-benzimidazole-4-carboxamide
CID 58279089
5-chloro-N-(4,6-dimethyl-2-pyridinyl)-2-methoxybenzamide
CID 868750
2-[4-(2,3-dihydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58279059
N-pyridin-2-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279014
2-[4-chloro-2-(trifluoromethyl)phenyl]-6-morpholin-4-yl-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58279038
2-methyl-N-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 110701097
2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
CID 76739437
2,6-dichloro-N-(4,6-dimethyl-2-pyridinyl)benzamide
CID 5099860
N-[2-(2,3-dihydroxypropoxy)phenyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279141

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide (CID 58279308) is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide is Cc1cc(C)nc(NC(=O)c2cccc3[nH]c(-c4ccc(Cl)cc4C(F)(F)F)nc23)c1.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is BUJRNPAFQGQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-11-8-12(2)27-18(9-11)29-21(31)15-4-3-5-17-19(15)30-20(28-17)14-7-6-13(23)10-16(14)22(24,25)26/h3-10H,1-2H3,(H,28,30)(H,27,29,31).
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide?
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 444.84 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58279308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).