4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid

C18H15F3N2O3 — CID 11405842

IUPAC4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid
SMILESN#Cc1cccc(C2C3=C(CCCC3=O)NC(C(F)(F)F)C2C(=O)O)c1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)16-15(17(25)26)13(10-4-1-3-9(7-10)8-22)14-11(23-16)5-2-6-12(14)24/h1,3-4,7,13,15-16,23H,2,5-6H2,(H,25,26)
InChIKeyCWWXROSKRGXMDX-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.88
Rot. Bonds2

About 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid

4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid (PubChem CID 11405842) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid
PubChem CID11405842
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid
SMILESN#Cc1cccc(C2C3=C(CCCC3=O)NC(C(F)(F)F)C2C(=O)O)c1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)16-15(17(25)26)13(10-4-1-3-9(7-10)8-22)14-11(23-16)5-2-6-12(14)24/h1,3-4,7,13,15-16,23H,2,5-6H2,(H,25,26)
InChIKeyCWWXROSKRGXMDX-UHFFFAOYSA-N
XLogP2.88
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58606491
ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 19958927
3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile
CID 135537132
5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65170972
3-[(1R)-3-oxocyclopentyl]benzonitrile
CID 162342996
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 146133712
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95276730
3-[(1R,2R)-2-aminocyclopentyl]benzonitrile
CID 130943914
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
methyl (6R)-6-(3-cyanophenyl)-4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 30658724
3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187829

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid?
The IUPAC name of 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid (CID 11405842) is 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid is N#Cc1cccc(C2C3=C(CCCC3=O)NC(C(F)(F)F)C2C(=O)O)c1.
What is the InChIKey of 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid?
The InChIKey is CWWXROSKRGXMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)16-15(17(25)26)13(10-4-1-3-9(7-10)8-22)14-11(23-16)5-2-6-12(14)24/h1,3-4,7,13,15-16,23H,2,5-6H2,(H,25,26).
What are the key properties of 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid?
4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid has a molecular weight of 364.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 11405842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).