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

C28H19ClF5N4O5+ — CID 87361217

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

[1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87361217) has the molecular formula C28H19ClF5N4O5+ and a molecular weight of 621.93 g/mol. Its IUPAC name is [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87361217
• Molecular Formula: C28H19ClF5N4O5+
• Molecular Weight: 621.93 g/mol
• Exact Mass: 621.10
• IUPAC Name: [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCN(c4ccc(F)cc4Cl)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C28H19ClF5N4O5/c29-20-12-17(30)6-8-22(20)37-10-9-36(14-25(37)40)26(41)19-11-16(5-7-21(19)31)15-38(43-27(42)28(32,33)34)23-4-2-1-3-18(23)24(39)13-35-38/h1-8,11-13H,9-10,14-15H2/q+1
• InChIKey: ZSJFDJZFSHIBSC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 96.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87361217) is [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCN(c4ccc(F)cc4Cl)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21.

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

The InChIKey is ZSJFDJZFSHIBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF5N4O5/c29-20-12-17(30)6-8-22(20)37-10-9-36(14-25(37)40)26(41)19-11-16(5-7-21(19)31)15-38(43-27(42)28(32,33)34)23-4-2-1-3-18(23)24(39)13-35-38/h1-8,11-13H,9-10,14-15H2/q+1.

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

[1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 621.93 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87361217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).