ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate

C21H24F3N3O3 — CID 21283405

IUPACethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1NCC(=O)N1CCCC(C)C1
InChIInChI=1S/C21H24F3N3O3/c1-3-30-20(29)16-10-25-17-7-6-14(21(22,23)24)9-15(17)19(16)26-11-18(28)27-8-4-5-13(2)12-27/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,25,26)
InChIKeyQJERKKOXYANFDI-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.10
Rot. Bonds5

About ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 21283405) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID21283405
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nameethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1NCC(=O)N1CCCC(C)C1
InChIInChI=1S/C21H24F3N3O3/c1-3-30-20(29)16-10-25-17-7-6-14(21(22,23)24)9-15(17)19(16)26-11-18(28)27-8-4-5-13(2)12-27/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,25,26)
InChIKeyQJERKKOXYANFDI-UHFFFAOYSA-N
XLogP4.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate with MolForge

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-[2-propoxy-5-(trifluoromethyl)anilino]ethanone
CID 55437070
ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 122174413
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 122193391
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 6-ethoxy-4-(3-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 4157109
ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 58525139
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate
CID 49429094
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
CID 54568173

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate (CID 21283405) is ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1NCC(=O)N1CCCC(C)C1.
What is the InChIKey of ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is QJERKKOXYANFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-3-30-20(29)16-10-25-17-7-6-14(21(22,23)24)9-15(17)19(16)26-11-18(28)27-8-4-5-13(2)12-27/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 21283405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).