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

C26H24ClF3N6O2 — CID 174786812

IUPAC6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12
InChIInChI=1S/C26H24ClF3N6O2/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)
InChIKeySHCCSFFAVRVCTN-UHFFFAOYSA-N
MW544.97 g/mol
LogP5.38
Rot. Bonds6

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

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 174786812) has the molecular formula C26H24ClF3N6O2 and a molecular weight of 544.97 g/mol. Its IUPAC name is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide
PubChem CID174786812
Molecular FormulaC26H24ClF3N6O2
Molecular Weight544.97 g/mol
Exact Mass544.16
IUPAC Name6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12
InChIInChI=1S/C26H24ClF3N6O2/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)
InChIKeySHCCSFFAVRVCTN-UHFFFAOYSA-N
XLogP5.38
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 55.38
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide (CID 174786812) is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12.
What is the InChIKey of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is SHCCSFFAVRVCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O2/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).
What are the key properties of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide?
6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 544.97 g/mol, XLogP of 5.38, 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 is sourced from PubChem (CID 174786812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).