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

C27H25F5N4O5 — CID 171925371

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

3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171925371) has the molecular formula C27H25F5N4O5 and a molecular weight of 580.51 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171925371
• Molecular Formula: C27H25F5N4O5
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.17
• IUPAC Name: 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(Cc4ccc(F)cc4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24F2N4O3.C2HF3O2/c1-15-16(2)24(33)29-28-22(15)12-18-5-8-21(27)20(11-18)25(34)31-10-9-30(23(32)14-31)13-17-3-6-19(26)7-4-17;3-2(4,5)1(6)7/h3-8,11H,9-10,12-14H2,1-2H3,(H,29,33);(H,6,7)
• InChIKey: NRKPNLGUOVMBNG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171925371) is 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(Cc4ccc(F)cc4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.

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

The InChIKey is NRKPNLGUOVMBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3.C2HF3O2/c1-15-16(2)24(33)29-28-22(15)12-18-5-8-21(27)20(11-18)25(34)31-10-9-30(23(32)14-31)13-17-3-6-19(26)7-4-17;3-2(4,5)1(6)7/h3-8,11H,9-10,12-14H2,1-2H3,(H,29,33);(H,6,7).

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

3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 580.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).