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

C28H28ClFN4O4 — CID 139758753

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

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride (PubChem CID 139758753) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride
• PubChem CID: 139758753
• Molecular Formula: C28H28ClFN4O4
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride
• SMILES: Cc1cccc2c1n(-c1cccc([N+](=O)[O-])c1)c(=O)n2CCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl
• InChI: InChI=1S/C28H27FN4O4.ClH/c1-19-4-2-7-25-26(19)32(23-5-3-6-24(18-23)33(36)37)28(35)31(25)17-16-30-14-12-21(13-15-30)27(34)20-8-10-22(29)11-9-20;/h2-11,18,21H,12-17H2,1H3;1H
• InChIKey: NRFBQPPQSQGRED-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 90.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride (CID 139758753) is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride.

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

The canonical SMILES for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride is Cc1cccc2c1n(-c1cccc([N+](=O)[O-])c1)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-(3-nitrophenyl)benzimidazol-2-one;hydrochloride?

The InChIKey is NRFBQPPQSQGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4.ClH/c1-19-4-2-7-25-26(19)32(23-5-3-6-24(18-23)33(36)37)28(35)31(25)17-16-30-14-12-21(13-15-30)27(34)20-8-10-22(29)11-9-20;/h2-11,18,21H,12-17H2,1H3;1H.

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

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride has a molecular weight of 539.01 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 139758753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).