3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate

C26H24F4N4O5 — CID 68504905

About 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate

3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (PubChem CID 68504905) has the molecular formula C26H24F4N4O5 and a molecular weight of 548.49 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
• PubChem CID: 68504905
• Molecular Formula: C26H24F4N4O5
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.17
• IUPAC Name: 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccccc4)C(=O)C3)c2)[nH+][nH]c(=O)c1C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H23FN4O3.C2HF3O2/c1-15-16(2)23(31)27-26-21(15)13-17-8-9-20(25)19(12-17)24(32)28-10-11-29(22(30)14-28)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,31);(H,6,7)
• InChIKey: YDCLYRYQZDYKML-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 127.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

The IUPAC name of 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (CID 68504905) is 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccccc4)C(=O)C3)c2)[nH+][nH]c(=O)c1C.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

The InChIKey is YDCLYRYQZDYKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3.C2HF3O2/c1-15-16(2)23(31)27-26-21(15)13-17-8-9-20(25)19(12-17)24(32)28-10-11-29(22(30)14-28)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,31);(H,6,7).

What are the key properties of 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate has a molecular weight of 548.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 68504905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).