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

C28H24F7N4O5+ — CID 87553624

About [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87553624) has the molecular formula C28H24F7N4O5+ and a molecular weight of 629.51 g/mol. Its IUPAC name is [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87553624
• Molecular Formula: C28H24F7N4O5+
• Molecular Weight: 629.51 g/mol
• Exact Mass: 629.16
• IUPAC Name: [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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(CC(F)(F)c3ccc(F)cc3)C(=O)C2)c1
• InChI: InChI=1S/C28H23F7N4O5/c1-15-16(2)24(41)36-39(44-26(43)28(33,34)35)22(15)12-17-3-8-21(30)20(11-17)25(42)37-9-10-38(23(40)13-37)14-27(31,32)18-4-6-19(29)7-5-18/h3-8,11H,9-10,12-14H2,1-2H3/p+1
• InChIKey: IYAIZEPRVBUJMG-UHFFFAOYSA-O
• XLogP: 2.74
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.51
LogP ≤ 5	2.74
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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (CID 87553624) is [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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(CC(F)(F)c3ccc(F)cc3)C(=O)C2)c1.

What is the InChIKey of [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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 IYAIZEPRVBUJMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23F7N4O5/c1-15-16(2)24(41)36-39(44-26(43)28(33,34)35)22(15)12-17-3-8-21(30)20(11-17)25(42)37-9-10-38(23(40)13-37)14-27(31,32)18-4-6-19(29)7-5-18/h3-8,11H,9-10,12-14H2,1-2H3/p+1.

What are the key properties of [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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 629.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-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 87553624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).