ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate

C16H16F3N3O3 — CID 49429094

IUPACethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1NCC(=O)NCC(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-2-25-15(24)11-7-20-12-6-4-3-5-10(12)14(11)21-8-13(23)22-9-16(17,18)19/h3-7H,2,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyHWLBMWRROCJQNJ-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.50
Rot. Bonds6

About ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate

ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate (PubChem CID 49429094) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate
PubChem CID49429094
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nameethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1NCC(=O)NCC(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-2-25-15(24)11-7-20-12-6-4-3-5-10(12)14(11)21-8-13(23)22-9-16(17,18)19/h3-7H,2,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyHWLBMWRROCJQNJ-UHFFFAOYSA-N
XLogP2.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(prop-2-enylamino)quinoline-3-carboxylate
CID 13295816
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
CID 64624179
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
ethyl 4-(2-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 133277740
ethyl 4-[[(2R)-oxolan-2-yl]methylamino]quinoline-3-carboxylate
CID 94374245
2-[(3-aminoquinolin-4-yl)amino]-N-tert-butylacetamide
CID 103963513
2-(2,6-dimethylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60688864
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
ethyl 4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23731775

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate (CID 49429094) is ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1NCC(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate?
The InChIKey is HWLBMWRROCJQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-2-25-15(24)11-7-20-12-6-4-3-5-10(12)14(11)21-8-13(23)22-9-16(17,18)19/h3-7H,2,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate?
ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 49429094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).