ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate

C26H28F3N3O4 — CID 122193391

IUPACethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C26H28F3N3O4/c1-2-35-25(33)22-17-30-23-9-4-18(26(27,28)29)16-21(23)24(22)31-19-5-7-20(8-6-19)36-13-3-10-32-11-14-34-15-12-32/h4-9,16-17H,2-3,10-15H2,1H3,(H,30,31)
InChIKeyADWURTUVOMHDIA-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.28
Rot. Bonds9

About ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 122193391) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID122193391
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Nameethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C26H28F3N3O4/c1-2-35-25(33)22-17-30-23-9-4-18(26(27,28)29)16-21(23)24(22)31-19-5-7-20(8-6-19)36-13-3-10-32-11-14-34-15-12-32/h4-9,16-17H,2-3,10-15H2,1H3,(H,30,31)
InChIKeyADWURTUVOMHDIA-UHFFFAOYSA-N
XLogP5.28
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
CID 1190175
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
6-methoxy-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carbohydrazide
CID 122193458
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
ethyl 6-ethyl-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
CID 1188194
ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 122174413
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 21283405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (CID 122193391) is ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is ADWURTUVOMHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-2-35-25(33)22-17-30-23-9-4-18(26(27,28)29)16-21(23)24(22)31-19-5-7-20(8-6-19)36-13-3-10-32-11-14-34-15-12-32/h4-9,16-17H,2-3,10-15H2,1H3,(H,30,31).
What are the key properties of ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 503.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 122193391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).