1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid

C28H20ClF5N4O6 — CID 171927736

About 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid

1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 171927736) has the molecular formula C28H20ClF5N4O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171927736
• Molecular Formula: C28H20ClF5N4O6
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.10
• IUPAC Name: 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F)N1CCN(c2ccc(F)cc2Cl)C(=O)C1
• InChI: InChI=1S/C26H19ClF2N4O4.C2HF3O2/c27-19-11-16(28)5-7-21(19)32-9-8-31(14-24(32)36)26(37)18-10-15(4-6-20(18)29)13-33-25-17(23(35)12-30-33)2-1-3-22(25)34;3-2(4,5)1(6)7/h1-7,10-12,34H,8-9,13-14H2;(H,6,7)
• InChIKey: CFQTXIJTOMRTQN-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 133.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid (CID 171927736) is 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F)N1CCN(c2ccc(F)cc2Cl)C(=O)C1.

What is the InChIKey of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is CFQTXIJTOMRTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O4.C2HF3O2/c27-19-11-16(28)5-7-21(19)32-9-8-31(14-24(32)36)26(37)18-10-15(4-6-20(18)29)13-33-25-17(23(35)12-30-33)2-1-3-22(25)34;3-2(4,5)1(6)7/h1-7,10-12,34H,8-9,13-14H2;(H,6,7).

What are the key properties of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid?

1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 638.93 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).