[1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate

C28H26F4N3O5+ — CID 87361359

About [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87361359) has the molecular formula C28H26F4N3O5+ and a molecular weight of 560.52 g/mol. Its IUPAC name is [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87361359
• Molecular Formula: C28H26F4N3O5+
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.18
• IUPAC Name: [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1C=C[N+](Cc2ccc(F)c(C(=O)N3CCN(C4CCCC4)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C28H26F4N3O5/c29-22-10-9-18(15-21(22)26(38)33-12-13-34(25(37)16-33)19-5-1-2-6-19)17-35(40-27(39)28(30,31)32)14-11-24(36)20-7-3-4-8-23(20)35/h3-4,7-11,14-15,19H,1-2,5-6,12-13,16-17H2/q+1
• InChIKey: JYGGEEBHSJKCPL-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87361359) is [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C1C=C[N+](Cc2ccc(F)c(C(=O)N3CCN(C4CCCC4)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21.

What is the InChIKey of [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is JYGGEEBHSJKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N3O5/c29-22-10-9-18(15-21(22)26(38)33-12-13-34(25(37)16-33)19-5-1-2-6-19)17-35(40-27(39)28(30,31)32)14-11-24(36)20-7-3-4-8-23(20)35/h3-4,7-11,14-15,19H,1-2,5-6,12-13,16-17H2/q+1.

What are the key properties of [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 560.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87361359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).