[1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate

C28H20ClF4N4O5+ — CID 87360955

IUPAC[1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCN(c4cccc(Cl)c4)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C28H20ClF4N4O5/c29-18-4-3-5-19(13-18)36-11-10-35(15-25(36)39)26(40)21-12-17(8-9-22(21)30)16-37(42-27(41)28(31,32)33)23-7-2-1-6-20(23)24(38)14-34-37/h1-9,12-14H,10-11,15-16H2/q+1
InChIKeyHXRDVKNFAGLZHG-UHFFFAOYSA-N
MW603.94 g/mol
LogP4.68
Rot. Bonds5

About [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87360955) has the molecular formula C28H20ClF4N4O5+ and a molecular weight of 603.94 g/mol. Its IUPAC name is [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87360955
Molecular FormulaC28H20ClF4N4O5+
Molecular Weight603.94 g/mol
Exact Mass603.11
IUPAC Name[1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCN(c4cccc(Cl)c4)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C28H20ClF4N4O5/c29-18-4-3-5-19(13-18)36-11-10-35(15-25(36)39)26(40)21-12-17(8-9-22(21)30)16-37(42-27(41)28(31,32)33)23-7-2-1-6-20(23)24(38)14-34-37/h1-9,12-14H,10-11,15-16H2/q+1
InChIKeyHXRDVKNFAGLZHG-UHFFFAOYSA-N
XLogP4.68
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.94
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87361217
[1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87361359
[5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
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4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
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3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
CID 68504905
4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one
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1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
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1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one
CID 70711142
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157
4-[2-(benzimidazol-1-yl)acetyl]-1-(3-chlorophenyl)piperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87360955) is [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCN(c4cccc(Cl)c4)C(=O)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HXRDVKNFAGLZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N4O5/c29-18-4-3-5-19(13-18)36-11-10-35(15-25(36)39)26(40)21-12-17(8-9-22(21)30)16-37(42-27(41)28(31,32)33)23-7-2-1-6-20(23)24(38)14-34-37/h1-9,12-14H,10-11,15-16H2/q+1.
What are the key properties of [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 603.94 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87360955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).