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

C27H31F4N4O5+ — CID 150027962

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

[3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 150027962) has the molecular formula C27H31F4N4O5+ and a molecular weight of 567.56 g/mol. Its IUPAC name is [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 150027962
• Molecular Formula: C27H31F4N4O5+
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.22
• IUPAC Name: [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: CCC1=C(C)C(Cc2ccc(F)c(C(=O)N3CCN(C4CCCCC4)C(=O)C3)c2)=N[NH+](OC(=O)C(F)(F)F)C1=O
• InChI: InChI=1S/C27H30F4N4O5/c1-3-19-16(2)22(32-35(25(19)38)40-26(39)27(29,30)31)14-17-9-10-21(28)20(13-17)24(37)33-11-12-34(23(36)15-33)18-7-5-4-6-8-18/h9-10,13,18H,3-8,11-12,14-15H2,1-2H3/p+1
• InChIKey: DGQJNQMHXLOREH-UHFFFAOYSA-O
• XLogP: 2.51
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 150027962) is [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate is CCC1=C(C)C(Cc2ccc(F)c(C(=O)N3CCN(C4CCCCC4)C(=O)C3)c2)=N[NH+](OC(=O)C(F)(F)F)C1=O.

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

The InChIKey is DGQJNQMHXLOREH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30F4N4O5/c1-3-19-16(2)22(32-35(25(19)38)40-26(39)27(29,30)31)14-17-9-10-21(28)20(13-17)24(37)33-11-12-34(23(36)15-33)18-7-5-4-6-8-18/h9-10,13,18H,3-8,11-12,14-15H2,1-2H3/p+1.

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

[3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 567.56 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 150027962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).