2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate

C18H18F3N3O4 — CID 7189253

IUPAC2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate
SMILESO=C([O-])COCC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)
InChIKeyGSUBELAMVWBHBQ-UHFFFAOYSA-N
MW397.35 g/mol
LogP0.09
Rot. Bonds5

About 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate

2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate (PubChem CID 7189253) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate
PubChem CID7189253
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate
SMILESO=C([O-])COCC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)
InChIKeyGSUBELAMVWBHBQ-UHFFFAOYSA-N
XLogP0.09
TPSA87.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211127
N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211138
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 7317127
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate
CID 2051715
2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 55401372
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 154739983
ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate
CID 7211751
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate?
The IUPAC name of 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate (CID 7189253) is 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate.
What is the SMILES notation for 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate?
The canonical SMILES for 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate is O=C([O-])COCC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate?
The InChIKey is GSUBELAMVWBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27).
What are the key properties of 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate?
2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 397.35 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 7189253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).