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

C28H26Cl2F3N5O3 — CID 90229597

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

N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 90229597) has the molecular formula C28H26Cl2F3N5O3 and a molecular weight of 608.45 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
• PubChem CID: 90229597
• Molecular Formula: C28H26Cl2F3N5O3
• Molecular Weight: 608.45 g/mol
• Exact Mass: 607.14
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-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(NC[C@H]3CCCO3)nc12.Cl
• InChI: InChI=1S/C28H25ClF3N5O3.ClH/c1-15-21(29)9-4-10-22(15)35-26(39)19-12-16(34-25(38)18-7-2-3-8-20(18)28(30,31)32)13-23-24(19)37-27(36-23)33-14-17-6-5-11-40-17;/h2-4,7-10,12-13,17H,5-6,11,14H2,1H3,(H,34,38)(H,35,39)(H2,33,36,37);1H/t17-;/m1./s1
• InChIKey: OFRAUWXOQKVFJG-UNTBIKODSA-N
• XLogP: 7.06
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	7.06
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-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (CID 90229597) is N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-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(NC[C@H]3CCCO3)nc12.Cl.

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

The InChIKey is OFRAUWXOQKVFJG-UNTBIKODSA-N. The full InChI is InChI=1S/C28H25ClF3N5O3.ClH/c1-15-21(29)9-4-10-22(15)35-26(39)19-12-16(34-25(38)18-7-2-3-8-20(18)28(30,31)32)13-23-24(19)37-27(36-23)33-14-17-6-5-11-40-17;/h2-4,7-10,12-13,17H,5-6,11,14H2,1H3,(H,34,38)(H,35,39)(H2,33,36,37);1H/t17-;/m1./s1.

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

N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 608.45 g/mol, XLogP of 7.06, 7 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-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90229597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).