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

C26H22Cl2F3N5O3 — CID 90229539

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

N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 90229539) has the molecular formula C26H22Cl2F3N5O3 and a molecular weight of 580.39 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
• PubChem CID: 90229539
• Molecular Formula: C26H22Cl2F3N5O3
• Molecular Weight: 580.39 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-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(N3CC(O)C3)nc12.Cl
• InChI: InChI=1S/C26H21ClF3N5O3.ClH/c1-13-19(27)7-4-8-20(13)32-24(38)17-9-14(10-21-22(17)34-25(33-21)35-11-15(36)12-35)31-23(37)16-5-2-3-6-18(16)26(28,29)30;/h2-10,15,36H,11-12H2,1H3,(H,31,37)(H,32,38)(H,33,34);1H
• InChIKey: WDPMYRCXOMQOKN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.39
LogP ≤ 5	5.65
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-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (CID 90229539) is N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-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(N3CC(O)C3)nc12.Cl.

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

The InChIKey is WDPMYRCXOMQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O3.ClH/c1-13-19(27)7-4-8-20(13)32-24(38)17-9-14(10-21-22(17)34-25(33-21)35-11-15(36)12-35)31-23(37)16-5-2-3-6-18(16)26(28,29)30;/h2-10,15,36H,11-12H2,1H3,(H,31,37)(H,32,38)(H,33,34);1H.

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

N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 580.39 g/mol, XLogP of 5.65, 5 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-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90229539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).