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

C28H25F6N4O5+ — CID 87474901

About [3-[[3-[4-(2,2-difluoro-2-phenylethyl)-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-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87474901) has the molecular formula C28H25F6N4O5+ and a molecular weight of 611.52 g/mol. Its IUPAC name is [3-[[3-[4-(2,2-difluoro-2-phenylethyl)-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-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87474901
• Molecular Formula: C28H25F6N4O5+
• Molecular Weight: 611.52 g/mol
• Exact Mass: 611.17
• IUPAC Name: [3-[[3-[4-(2,2-difluoro-2-phenylethyl)-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)c3ccccc3)C(=O)C2)c1
• InChI: InChI=1S/C28H24F6N4O5/c1-16-17(2)24(40)35-38(43-26(42)28(32,33)34)22(16)13-18-8-9-21(29)20(12-18)25(41)36-10-11-37(23(39)14-36)15-27(30,31)19-6-4-3-5-7-19/h3-9,12H,10-11,13-15H2,1-2H3/p+1
• InChIKey: FQSZYENEDDBYDL-UHFFFAOYSA-O
• XLogP: 2.60
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.52
LogP ≤ 5	2.60
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-phenylethyl)-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-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (CID 87474901) is [3-[[3-[4-(2,2-difluoro-2-phenylethyl)-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-phenylethyl)-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-phenylethyl)-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)c3ccccc3)C(=O)C2)c1.

What is the InChIKey of [3-[[3-[4-(2,2-difluoro-2-phenylethyl)-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 FQSZYENEDDBYDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24F6N4O5/c1-16-17(2)24(40)35-38(43-26(42)28(32,33)34)22(16)13-18-8-9-21(29)20(12-18)25(41)36-10-11-37(23(39)14-36)15-27(30,31)19-6-4-3-5-7-19/h3-9,12H,10-11,13-15H2,1-2H3/p+1.

What are the key properties of [3-[[3-[4-(2,2-difluoro-2-phenylethyl)-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-phenylethyl)-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 611.52 g/mol, XLogP of 2.60, 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-phenylethyl)-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 87474901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).