[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

C21H17F3N2O3 — CID 2092256

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)NCC(F)(F)F)c3ccccc3n2)cc1
InChIInChI=1S/C21H17F3N2O3/c1-13-6-8-14(9-7-13)18-10-16(15-4-2-3-5-17(15)26-18)20(28)29-11-19(27)25-12-21(22,23)24/h2-10H,11-12H2,1H3,(H,25,27)
InChIKeyLGBNGDXSDXRUHB-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.05
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 2092256) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID2092256
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)NCC(F)(F)F)c3ccccc3n2)cc1
InChIInChI=1S/C21H17F3N2O3/c1-13-6-8-14(9-7-13)18-10-16(15-4-2-3-5-17(15)26-18)20(28)29-11-19(27)25-12-21(22,23)24/h2-10H,11-12H2,1H3,(H,25,27)
InChIKeyLGBNGDXSDXRUHB-UHFFFAOYSA-N
XLogP4.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,6-dimethylquinoline-4-carboxylate
CID 35795704
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135809736
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 9330416
prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 91689203
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
2-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]quinoline-4-carboxamide
CID 60545039
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate (CID 2092256) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)NCC(F)(F)F)c3ccccc3n2)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is LGBNGDXSDXRUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-13-6-8-14(9-7-13)18-10-16(15-4-2-3-5-17(15)26-18)20(28)29-11-19(27)25-12-21(22,23)24/h2-10H,11-12H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2092256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).