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

C27H27Cl2F3N6O2 — CID 90229338

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

N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 90229338) has the molecular formula C27H27Cl2F3N6O2 and a molecular weight of 595.45 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
• PubChem CID: 90229338
• Molecular Formula: C27H27Cl2F3N6O2
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
• SMILES: Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCCN(C)C)nc12.Cl
• InChI: InChI=1S/C27H26ClF3N6O2.ClH/c1-15-20(28)9-6-10-21(15)34-25(39)18-13-16(14-22-23(18)36-26(35-22)32-11-12-37(2)3)33-24(38)17-7-4-5-8-19(17)27(29,30)31;/h4-10,13-14H,11-12H2,1-3H3,(H,33,38)(H,34,39)(H2,32,35,36);1H
• InChIKey: YGRBOVMRKSQOPP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (CID 90229338) is N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCCN(C)C)nc12.Cl.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

The InChIKey is YGRBOVMRKSQOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2.ClH/c1-15-20(28)9-6-10-21(15)34-25(39)18-13-16(14-22-23(18)36-26(35-22)32-11-12-37(2)3)33-24(38)17-7-4-5-8-19(17)27(29,30)31;/h4-10,13-14H,11-12H2,1-3H3,(H,33,38)(H,34,39)(H2,32,35,36);1H.

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 595.45 g/mol, XLogP of 6.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90229338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).