[5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate

C26H22F4N4O5 — CID 140555198

About [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate

[5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140555198) has the molecular formula C26H22F4N4O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140555198
• Molecular Formula: C26H22F4N4O5
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.15
• IUPAC Name: [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
• SMILES: CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(c4ccccc4)C(=O)C3)c2)nn(OC(=O)C(F)(F)F)c1=O
• InChI: InChI=1S/C26H22F4N4O5/c1-2-17-14-18(31-34(23(17)36)39-25(38)26(28,29)30)12-16-8-9-21(27)20(13-16)24(37)32-10-11-33(22(35)15-32)19-6-4-3-5-7-19/h3-9,13-14H,2,10-12,15H2,1H3
• InChIKey: WKQCAXPDPHGUOT-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate (CID 140555198) is [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate is CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(c4ccccc4)C(=O)C3)c2)nn(OC(=O)C(F)(F)F)c1=O.

What is the InChIKey of [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is WKQCAXPDPHGUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O5/c1-2-17-14-18(31-34(23(17)36)39-25(38)26(28,29)30)12-16-8-9-21(27)20(13-16)24(37)32-10-11-33(22(35)15-32)19-6-4-3-5-7-19/h3-9,13-14H,2,10-12,15H2,1H3.

What are the key properties of [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

[5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 546.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140555198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).