(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine

C26H24F3N3O3 — CID 15491273

IUPAC(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.N#Cc1cccc([C@H]2C3=C(CCCC3=O)NC(C(F)(F)F)=C2C(=O)O)c1
InChIInChI=1S/C18H13F3N2O3.C8H11N/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;1-7(9)8-5-3-2-4-6-8/h1,3-4,7,13,23H,2,5-6H2,(H,25,26);2-7H,9H2,1H3/t13-;7-/m00/s1
InChIKeyQSJCWYVWNIDVBY-UFMULPCNSA-N
MW483.49 g/mol
LogP4.86
Rot. Bonds3

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

(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 15491273) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine
PubChem CID15491273
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.N#Cc1cccc([C@H]2C3=C(CCCC3=O)NC(C(F)(F)F)=C2C(=O)O)c1
InChIInChI=1S/C18H13F3N2O3.C8H11N/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;1-7(9)8-5-3-2-4-6-8/h1,3-4,7,13,23H,2,5-6H2,(H,25,26);2-7H,9H2,1H3/t13-;7-/m00/s1
InChIKeyQSJCWYVWNIDVBY-UFMULPCNSA-N
XLogP4.86
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carboxylic acid;(1S)-1-phenylethanamine?
The IUPAC name of (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine (CID 15491273) is (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.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-carboxylic acid;(1S)-1-phenylethanamine?
The InChIKey is QSJCWYVWNIDVBY-UFMULPCNSA-N. The full InChI is InChI=1S/C18H13F3N2O3.C8H11N/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;1-7(9)8-5-3-2-4-6-8/h1,3-4,7,13,23H,2,5-6H2,(H,25,26);2-7H,9H2,1H3/t13-;7-/m00/s1.
What are the key properties of (4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine?
(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 483.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 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-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 15491273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).