[3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

C26H21ClF5N4O5+ — CID 87475001

About [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

[3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87475001) has the molecular formula C26H21ClF5N4O5+ and a molecular weight of 599.92 g/mol. Its IUPAC name is [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87475001
• Molecular Formula: C26H21ClF5N4O5+
• Molecular Weight: 599.92 g/mol
• Exact Mass: 599.11
• IUPAC Name: [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CCN(c3ccc(F)cc3Cl)C(=O)C2)c1
• InChI: InChI=1S/C26H20ClF5N4O5/c1-13-14(2)23(38)33-36(41-25(40)26(30,31)32)21(13)10-15-3-5-19(29)17(9-15)24(39)34-7-8-35(22(37)12-34)20-6-4-16(28)11-18(20)27/h3-6,9,11H,7-8,10,12H2,1-2H3/p+1
• InChIKey: XUIIMPPITPBDHH-UHFFFAOYSA-O
• XLogP: 2.81
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (CID 87475001) is [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is Cc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CCN(c3ccc(F)cc3Cl)C(=O)C2)c1.

What is the InChIKey of [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is XUIIMPPITPBDHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20ClF5N4O5/c1-13-14(2)23(38)33-36(41-25(40)26(30,31)32)21(13)10-15-3-5-19(29)17(9-15)24(39)34-7-8-35(22(37)12-34)20-6-4-16(28)11-18(20)27/h3-6,9,11H,7-8,10,12H2,1-2H3/p+1.

What are the key properties of [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

[3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 599.92 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87475001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).