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

C28H27ClF3N5O3 — CID 71267506

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

N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71267506) has the molecular formula C28H27ClF3N5O3 and a molecular weight of 574.00 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
• PubChem CID: 71267506
• Molecular Formula: C28H27ClF3N5O3
• Molecular Weight: 574.00 g/mol
• Exact Mass: 573.18
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCCOC(C)C)nc12
• InChI: InChI=1S/C28H27ClF3N5O3/c1-15(2)40-12-11-33-27-36-23-14-17(34-25(38)18-7-4-5-8-20(18)28(30,31)32)13-19(24(23)37-27)26(39)35-22-10-6-9-21(29)16(22)3/h4-10,13-15H,11-12H2,1-3H3,(H,34,38)(H,35,39)(H2,33,36,37)
• InChIKey: JKIMUSSDICGCEN-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.00
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71267506) is N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

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

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

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

The InChIKey is JKIMUSSDICGCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3/c1-15(2)40-12-11-33-27-36-23-14-17(34-25(38)18-7-4-5-8-20(18)28(30,31)32)13-19(24(23)37-27)26(39)35-22-10-6-9-21(29)16(22)3/h4-10,13-15H,11-12H2,1-3H3,(H,34,38)(H,35,39)(H2,33,36,37).

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

N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 574.00 g/mol, XLogP of 6.89, 9 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-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).