1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate

C28H27F4N3O5 — CID 87361358

IUPAC1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=C[NH+](Cc2ccc(F)c(C(=O)N3CCN(C4CCCC4)C(=O)C3)c2)c2ccccc21
InChIInChI=1S/C26H26FN3O3.C2HF3O2/c27-22-10-9-18(16-28-12-11-24(31)20-7-3-4-8-23(20)28)15-21(22)26(33)29-13-14-30(25(32)17-29)19-5-1-2-6-19;3-2(4,5)1(6)7/h3-4,7-12,15,19H,1-2,5-6,13-14,16-17H2;(H,6,7)
InChIKeyJETSQISGZSQXHE-UHFFFAOYSA-N
MW561.53 g/mol
LogP1.78
Rot. Bonds4

About 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate

1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate (PubChem CID 87361358) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate
PubChem CID87361358
Molecular FormulaC28H27F4N3O5
Molecular Weight561.53 g/mol
Exact Mass561.19
IUPAC Name1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=C[NH+](Cc2ccc(F)c(C(=O)N3CCN(C4CCCC4)C(=O)C3)c2)c2ccccc21
InChIInChI=1S/C26H26FN3O3.C2HF3O2/c27-22-10-9-18(16-28-12-11-24(31)20-7-3-4-8-23(20)28)15-21(22)26(33)29-13-14-30(25(32)17-29)19-5-1-2-6-19;3-2(4,5)1(6)7/h3-4,7-12,15,19H,1-2,5-6,13-14,16-17H2;(H,6,7)
InChIKeyJETSQISGZSQXHE-UHFFFAOYSA-N
XLogP1.78
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87361359
3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
CID 86646545
1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
CID 87361056
1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
CID 68574222
3-[[3-(4-cycloheptyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925171
[3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
CID 154034494
3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 87477708
[3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
CID 87477987
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
CID 171925173
[3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 150027962
3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 68500560
1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
CID 87360944

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate?
The IUPAC name of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate (CID 87361358) is 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1C=C[NH+](Cc2ccc(F)c(C(=O)N3CCN(C4CCCC4)C(=O)C3)c2)c2ccccc21.
What is the InChIKey of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate?
The InChIKey is JETSQISGZSQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C2HF3O2/c27-22-10-9-18(16-28-12-11-24(31)20-7-3-4-8-23(20)28)15-21(22)26(33)29-13-14-30(25(32)17-29)19-5-1-2-6-19;3-2(4,5)1(6)7/h3-4,7-12,15,19H,1-2,5-6,13-14,16-17H2;(H,6,7).
What are the key properties of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate?
1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate has a molecular weight of 561.53 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87361358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).