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

C26H22ClF5N4O5 — CID 87474995

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

3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (PubChem CID 87474995) has the molecular formula C26H22ClF5N4O5 and a molecular weight of 600.93 g/mol. Its IUPAC name is 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
• PubChem CID: 87474995
• Molecular Formula: C26H22ClF5N4O5
• Molecular Weight: 600.93 g/mol
• Exact Mass: 600.12
• IUPAC Name: 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccc(F)cc4Cl)C(=O)C3)c2)[nH+][nH]c(=O)c1C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H21ClF2N4O3.C2HF3O2/c1-13-14(2)23(33)29-28-20(13)10-15-3-5-19(27)17(9-15)24(34)30-7-8-31(22(32)12-30)21-6-4-16(26)11-18(21)25;3-2(4,5)1(6)7/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,29,33);(H,6,7)
• InChIKey: BFUFUMUHQSNMQR-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 127.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (CID 87474995) is 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

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

The canonical SMILES for 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccc(F)cc4Cl)C(=O)C3)c2)[nH+][nH]c(=O)c1C.O=C([O-])C(F)(F)F.

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

The InChIKey is BFUFUMUHQSNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3.C2HF3O2/c1-13-14(2)23(33)29-28-20(13)10-15-3-5-19(27)17(9-15)24(34)30-7-8-31(22(32)12-30)21-6-4-16(26)11-18(21)25;3-2(4,5)1(6)7/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,29,33);(H,6,7).

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

3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate has a molecular weight of 600.93 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87474995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).