[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C24H17F3N2O4 — CID 4853389

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)o1
InChIInChI=1S/C24H17F3N2O4/c1-14-10-11-21(33-14)20-12-16(15-6-2-4-8-18(15)28-20)23(31)32-13-22(30)29-19-9-5-3-7-17(19)24(25,26)27/h2-12H,13H2,1H3,(H,29,30)
InChIKeyXJZYMNRGAUQWAY-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.62
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 4853389) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID4853389
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)o1
InChIInChI=1S/C24H17F3N2O4/c1-14-10-11-21(33-14)20-12-16(15-6-2-4-8-18(15)28-20)23(31)32-13-22(30)29-19-9-5-3-7-17(19)24(25,26)27/h2-12H,13H2,1H3,(H,29,30)
InChIKeyXJZYMNRGAUQWAY-UHFFFAOYSA-N
XLogP5.62
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4801663
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2635528
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2571407
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3984434
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3882869
(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3915591
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4235286
2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 913140
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 4853389) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)o1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is XJZYMNRGAUQWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c1-14-10-11-21(33-14)20-12-16(15-6-2-4-8-18(15)28-20)23(31)32-13-22(30)29-19-9-5-3-7-17(19)24(25,26)27/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 454.40 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 4853389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).