6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile

C32H23F3N4O2 — CID 158001514

IUPAC6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(N)cc2c1Nc1ccc(Oc2cccc(CC(=O)Cc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C32H23F3N4O2/c33-32(34,35)23-5-1-3-20(13-23)14-26(40)15-21-4-2-6-28(16-21)41-27-10-8-25(9-11-27)39-31-22(18-36)19-38-30-12-7-24(37)17-29(30)31/h1-13,16-17,19H,14-15,37H2,(H,38,39)
InChIKeyAAJOMLXFEDFTQW-UHFFFAOYSA-N
MW552.56 g/mol
LogP7.60
Rot. Bonds8

About 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile

6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile (PubChem CID 158001514) has the molecular formula C32H23F3N4O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile
PubChem CID158001514
Molecular FormulaC32H23F3N4O2
Molecular Weight552.56 g/mol
Exact Mass552.18
IUPAC Name6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(N)cc2c1Nc1ccc(Oc2cccc(CC(=O)Cc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C32H23F3N4O2/c33-32(34,35)23-5-1-3-20(13-23)14-26(40)15-21-4-2-6-28(16-21)41-27-10-8-25(9-11-27)39-31-22(18-36)19-38-30-12-7-24(37)17-29(30)31/h1-13,16-17,19H,14-15,37H2,(H,38,39)
InChIKeyAAJOMLXFEDFTQW-UHFFFAOYSA-N
XLogP7.60
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-methoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile;hydrochloride
CID 146055732
6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile
CID 121416243
2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 161132283
7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide
CID 158176626
N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide
CID 154983711
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158125796
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366
6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577
7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 23437881
6-ethyl-4-(3-methoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055704

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile (CID 158001514) is 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile is N#Cc1cnc2ccc(N)cc2c1Nc1ccc(Oc2cccc(CC(=O)Cc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile?
The InChIKey is AAJOMLXFEDFTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O2/c33-32(34,35)23-5-1-3-20(13-23)14-26(40)15-21-4-2-6-28(16-21)41-27-10-8-25(9-11-27)39-31-22(18-36)19-38-30-12-7-24(37)17-29(30)31/h1-13,16-17,19H,14-15,37H2,(H,38,39).
What are the key properties of 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile?
6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile has a molecular weight of 552.56 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 158001514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).