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

C21H22F4N4O5 — CID 68505628

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

3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate (PubChem CID 68505628) has the molecular formula C21H22F4N4O5 and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate
• PubChem CID: 68505628
• Molecular Formula: C21H22F4N4O5
• Molecular Weight: 486.42 g/mol
• Exact Mass: 486.15
• IUPAC Name: 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate
• SMILES: CC1=C(C)C(Cc2ccc(F)c(C(=O)N3CCN(C)C(=O)C3)c2)=N[NH2+]C1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H21FN4O3.C2HF3O2/c1-11-12(2)18(26)22-21-16(11)9-13-4-5-15(20)14(8-13)19(27)24-7-6-23(3)17(25)10-24;3-2(4,5)1(6)7/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,26);(H,6,7)
• InChIKey: XAUREGQHZUPQFT-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 126.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate (CID 68505628) is 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate.

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

The canonical SMILES for 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate is CC1=C(C)C(Cc2ccc(F)c(C(=O)N3CCN(C)C(=O)C3)c2)=N[NH2+]C1=O.O=C([O-])C(F)(F)F.

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

The InChIKey is XAUREGQHZUPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3.C2HF3O2/c1-11-12(2)18(26)22-21-16(11)9-13-4-5-15(20)14(8-13)19(27)24-7-6-23(3)17(25)10-24;3-2(4,5)1(6)7/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,26);(H,6,7).

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

3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate has a molecular weight of 486.42 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 68505628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).