1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride

C29H28ClF4N3O2 — CID 139758751

About 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride (PubChem CID 139758751) has the molecular formula C29H28ClF4N3O2 and a molecular weight of 562.01 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride
• PubChem CID: 139758751
• Molecular Formula: C29H28ClF4N3O2
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.18
• IUPAC Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride
• SMILES: Cc1cccc2c1n(-c1ccc(C(F)(F)F)cc1)c(=O)n2CCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl
• InChI: InChI=1S/C29H27F4N3O2.ClH/c1-19-3-2-4-25-26(19)36(24-11-7-22(8-12-24)29(31,32)33)28(38)35(25)18-17-34-15-13-21(14-16-34)27(37)20-5-9-23(30)10-6-20;/h2-12,21H,13-18H2,1H3;1H
• InChIKey: ISXQMJZAJKXJIR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 47.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride?

The IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride (CID 139758751) is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride.

What is the SMILES notation for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride?

The canonical SMILES for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride is Cc1cccc2c1n(-c1ccc(C(F)(F)F)cc1)c(=O)n2CCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl.

What is the InChIKey of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride?

The InChIKey is ISXQMJZAJKXJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2.ClH/c1-19-3-2-4-25-26(19)36(24-11-7-22(8-12-24)29(31,32)33)28(38)35(25)18-17-34-15-13-21(14-16-34)27(37)20-5-9-23(30)10-6-20;/h2-12,21H,13-18H2,1H3;1H.

What are the key properties of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride?

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride has a molecular weight of 562.01 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 139758751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).