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

C19H13F3N2O3 — CID 78815301

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate
SMILESO=C(COC(=O)c1ccnc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)12-5-7-13(8-6-12)24-17(25)11-27-18(26)15-9-10-23-16-4-2-1-3-14(15)16/h1-10H,11H2,(H,24,25)
InChIKeyFRLQRBXPJPKRMS-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.05
Rot. Bonds4

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

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate (PubChem CID 78815301) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate
PubChem CID78815301
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate
SMILESO=C(COC(=O)c1ccnc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)12-5-7-13(8-6-12)24-17(25)11-27-18(26)15-9-10-23-16-4-2-1-3-14(15)16/h1-10H,11H2,(H,24,25)
InChIKeyFRLQRBXPJPKRMS-UHFFFAOYSA-N
XLogP4.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739909
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602805
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563095
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-fluorophenoxy)acetate
CID 7842388
[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate (CID 78815301) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate is O=C(COC(=O)c1ccnc2ccccc12)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate?
The InChIKey is FRLQRBXPJPKRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c20-19(21,22)12-5-7-13(8-6-12)24-17(25)11-27-18(26)15-9-10-23-16-4-2-1-3-14(15)16/h1-10H,11H2,(H,24,25).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate has a molecular weight of 374.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate is sourced from PubChem (CID 78815301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).