ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate

C28H24F4N2O2 — CID 70327593

IUPACethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C28H24F4N2O2/c1-2-36-27(35)7-4-14-33-26-17-25(34-24-13-12-22(29)16-23(24)26)19-10-8-18(9-11-19)20-5-3-6-21(15-20)28(30,31)32/h3,5-6,8-13,15-17H,2,4,7,14H2,1H3,(H,33,34)
InChIKeyXDBZRCZEOKMEBA-UHFFFAOYSA-N
MW496.50 g/mol
LogP7.48
Rot. Bonds8

About ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate

ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate (PubChem CID 70327593) has the molecular formula C28H24F4N2O2 and a molecular weight of 496.50 g/mol. Its IUPAC name is ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate
PubChem CID70327593
Molecular FormulaC28H24F4N2O2
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Nameethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C28H24F4N2O2/c1-2-36-27(35)7-4-14-33-26-17-25(34-24-13-12-22(29)16-23(24)26)19-10-8-18(9-11-19)20-5-3-6-21(15-20)28(30,31)32/h3,5-6,8-13,15-17H,2,4,7,14H2,1H3,(H,33,34)
InChIKeyXDBZRCZEOKMEBA-UHFFFAOYSA-N
XLogP7.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate 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

ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate
CID 70328105
4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
CID 70327728
ethyl 3-[[2-[4-[3-(dimethylamino)phenyl]phenyl]quinolin-4-yl]amino]propanoate
CID 143206537
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl 3-[6-fluoro-2-(3-methoxyphenyl)quinolin-4-yl]propanoate
CID 170330860
ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate
CID 70327271
2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369
ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate
CID 70327779
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
CID 58039597
ethyl 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298787
6-fluoro-2-[4-[3-(methoxymethyl)phenyl]phenyl]quinoline-4-carboxylic acid
CID 153380413
ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate
CID 166735027

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate (CID 70327593) is ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate is CCOC(=O)CCCNc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc12.
What is the InChIKey of ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate?
The InChIKey is XDBZRCZEOKMEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O2/c1-2-36-27(35)7-4-14-33-26-17-25(34-24-13-12-22(29)16-23(24)26)19-10-8-18(9-11-19)20-5-3-6-21(15-20)28(30,31)32/h3,5-6,8-13,15-17H,2,4,7,14H2,1H3,(H,33,34).
What are the key properties of ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate?
ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate has a molecular weight of 496.50 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]butanoate is sourced from PubChem (CID 70327593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).