6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride

C26H25Cl2F3N6O2 — CID 174786811

IUPAC6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12.Cl
InChIInChI=1S/C26H24ClF3N6O2.ClH/c1-14-19(27)9-6-10-20(14)33-24(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)36(31)25(38)16-7-4-5-8-18(16)26(28,29)30;/h4-12H,13,31H2,1-3H3,(H,32,34)(H,33,37);1H
InChIKeyIKPZEDBRIYSAJN-UHFFFAOYSA-N
MW581.43 g/mol
LogP5.80
Rot. Bonds6

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

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 174786811) has the molecular formula C26H25Cl2F3N6O2 and a molecular weight of 581.43 g/mol. Its IUPAC name is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride
PubChem CID174786811
Molecular FormulaC26H25Cl2F3N6O2
Molecular Weight581.43 g/mol
Exact Mass580.14
IUPAC Name6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12.Cl
InChIInChI=1S/C26H24ClF3N6O2.ClH/c1-14-19(27)9-6-10-20(14)33-24(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)36(31)25(38)16-7-4-5-8-18(16)26(28,29)30;/h4-12H,13,31H2,1-3H3,(H,32,34)(H,33,37);1H
InChIKeyIKPZEDBRIYSAJN-UHFFFAOYSA-N
XLogP5.80
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.43
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride?
The IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride (CID 174786811) is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride?
The canonical SMILES for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride is Cc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12.Cl.
What is the InChIKey of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride?
The InChIKey is IKPZEDBRIYSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O2.ClH/c1-14-19(27)9-6-10-20(14)33-24(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)36(31)25(38)16-7-4-5-8-18(16)26(28,29)30;/h4-12H,13,31H2,1-3H3,(H,32,34)(H,33,37);1H.
What are the key properties of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride?
6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 581.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 174786811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).