9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid

C20H20F3NO3 — CID 129080105

IUPAC9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
SMILESCCC1CCCn2c1c(C(=O)O)cc(Cc1cccc(C(F)(F)F)c1)c2=O
InChIInChI=1S/C20H20F3NO3/c1-2-13-6-4-8-24-17(13)16(19(26)27)11-14(18(24)25)9-12-5-3-7-15(10-12)20(21,22)23/h3,5,7,10-11,13H,2,4,6,8-9H2,1H3,(H,26,27)
InChIKeyJLAUCXBXTGDRIC-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.44
Rot. Bonds4

About 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid

9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid (PubChem CID 129080105) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid.

Molecular Properties

Compound Name9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
PubChem CID129080105
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
SMILESCCC1CCCn2c1c(C(=O)O)cc(Cc1cccc(C(F)(F)F)c1)c2=O
InChIInChI=1S/C20H20F3NO3/c1-2-13-6-4-8-24-17(13)16(19(26)27)11-14(18(24)25)9-12-5-3-7-15(10-12)20(21,22)23/h3,5,7,10-11,13H,2,4,6,8-9H2,1H3,(H,26,27)
InChIKeyJLAUCXBXTGDRIC-UHFFFAOYSA-N
XLogP4.44
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid with MolForge

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Related Compounds

[3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol
CID 117152265
6-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 70280706
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride
CID 162371239
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
The IUPAC name of 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid (CID 129080105) is 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid.
What is the SMILES notation for 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
The canonical SMILES for 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid is CCC1CCCn2c1c(C(=O)O)cc(Cc1cccc(C(F)(F)F)c1)c2=O.
What is the InChIKey of 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
The InChIKey is JLAUCXBXTGDRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-2-13-6-4-8-24-17(13)16(19(26)27)11-14(18(24)25)9-12-5-3-7-15(10-12)20(21,22)23/h3,5,7,10-11,13H,2,4,6,8-9H2,1H3,(H,26,27).
What are the key properties of 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid is sourced from PubChem (CID 129080105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).