(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C18H12F3N2O3- — CID 58606491

IUPAC(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESN#Cc1cccc([C@H]2C3=C(CCCC3=O)NC(C(F)(F)F)=C2C(=O)[O-])c1
InChIInChI=1S/C18H13F3N2O3/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/h1,3-4,7,13,23H,2,5-6H2,(H,25,26)/p-1/t13-/m0/s1
InChIKeyYGDGIAUJXPSGEC-ZDUSSCGKSA-M
MW361.30 g/mol
LogP1.82
Rot. Bonds2

About (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 58606491) has the molecular formula C18H12F3N2O3- and a molecular weight of 361.30 g/mol. Its IUPAC name is (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID58606491
Molecular FormulaC18H12F3N2O3-
Molecular Weight361.30 g/mol
Exact Mass361.08
IUPAC Name(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESN#Cc1cccc([C@H]2C3=C(CCCC3=O)NC(C(F)(F)F)=C2C(=O)[O-])c1
InChIInChI=1S/C18H13F3N2O3/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/h1,3-4,7,13,23H,2,5-6H2,(H,25,26)/p-1/t13-/m0/s1
InChIKeyYGDGIAUJXPSGEC-ZDUSSCGKSA-M
XLogP1.82
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid
CID 11405842
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
N-(4-fluorophenyl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2949354
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633
2-methyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3144732
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743168
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 58606491) is (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is N#Cc1cccc([C@H]2C3=C(CCCC3=O)NC(C(F)(F)F)=C2C(=O)[O-])c1.
What is the InChIKey of (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YGDGIAUJXPSGEC-ZDUSSCGKSA-M. The full InChI is InChI=1S/C18H13F3N2O3/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/h1,3-4,7,13,23H,2,5-6H2,(H,25,26)/p-1/t13-/m0/s1.
What are the key properties of (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 361.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 58606491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).