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

C28H28Cl2F3N5O3 — CID 90229528

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

N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 90229528) has the molecular formula C28H28Cl2F3N5O3 and a molecular weight of 610.46 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
• PubChem CID: 90229528
• Molecular Formula: C28H28Cl2F3N5O3
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.15
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
• SMILES: COC(C)(C)CNc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.Cl
• InChI: InChI=1S/C28H27ClF3N5O3.ClH/c1-15-20(29)10-7-11-21(15)35-25(39)18-12-16(34-24(38)17-8-5-6-9-19(17)28(30,31)32)13-22-23(18)37-26(36-22)33-14-27(2,3)40-4;/h5-13H,14H2,1-4H3,(H,34,38)(H,35,39)(H2,33,36,37);1H
• InChIKey: PDXQWGLATSGTLE-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	7.31
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-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (CID 90229528) is N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is COC(C)(C)CNc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.Cl.

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

The InChIKey is PDXQWGLATSGTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3.ClH/c1-15-20(29)10-7-11-21(15)35-25(39)18-12-16(34-24(38)17-8-5-6-9-19(17)28(30,31)32)13-22-23(18)37-26(36-22)33-14-27(2,3)40-4;/h5-13H,14H2,1-4H3,(H,34,38)(H,35,39)(H2,33,36,37);1H.

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

N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 610.46 g/mol, XLogP of 7.31, 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-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90229528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).