1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one

C23H22F3N3O3 — CID 3240891

IUPAC1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one
SMILESCn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C23H22F3N3O3/c1-27-19-8-3-2-7-18(19)20(14-21(27)30)32-15-22(31)29-11-9-28(10-12-29)17-6-4-5-16(13-17)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3
InChIKeyAGXBIAZNJSPVBG-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.28
Rot. Bonds4

About 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one

1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one (PubChem CID 3240891) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one
PubChem CID3240891
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one
SMILESCn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C23H22F3N3O3/c1-27-19-8-3-2-7-18(19)20(14-21(27)30)32-15-22(31)29-11-9-28(10-12-29)17-6-4-5-16(13-17)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3
InChIKeyAGXBIAZNJSPVBG-UHFFFAOYSA-N
XLogP3.28
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-6-propyl-4,6-dihydro-2H-[1,4]oxazino[3,2-c]quinoline-3,5-dione
CID 615579
3-bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-(morpholin-4-ylmethyl)pyridin-2(1H)-one
CID 22051155
2-(Benzyloxy)-1-(4-(2,4-difluorophenyl)piperazin-1-yl)ethanone
CID 24762955
VU0364289
CID 46865097
2-(4-Methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 2668887
N-(3-chlorophenyl)-N-ethyl-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]acetamide
CID 3236055
2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 3237244
Ethyl 4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]acetyl}piperazine-1-carboxylate
CID 3238108
N-[3-(2-ethyl-1-piperidinyl)propyl]-2-[(1-methyl-2-oxo-4-quinolinyl)oxy]acetamide
CID 3238420
4-[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethoxy]-1-methylquinolin-2(1H)-one
CID 3238431
N-cyclohexyl-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]acetamide
CID 3238463
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]acetamide
CID 3239072

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one?
The IUPAC name of 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one (CID 3240891) is 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one.
What is the SMILES notation for 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one?
The canonical SMILES for 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one is Cn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one?
The InChIKey is AGXBIAZNJSPVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-27-19-8-3-2-7-18(19)20(14-21(27)30)32-15-22(31)29-11-9-28(10-12-29)17-6-4-5-16(13-17)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one?
1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one has a molecular weight of 445.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]quinolin-2-one is sourced from PubChem (CID 3240891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).