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CHEBI:88331 - dafadine D

ChEBI IDCHEBI:88331
ChEBI Namedafadine D
Stars
DefinitionAn N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine.
Last Modified15 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC22H20F3N3O3
Net Charge0
Average Mass431.414
Monoisotopic Mass431.14568
SMILESO=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)17-2-1-3-18(12-17)30-14-19-13-20(27-31-19)21(29)28-10-6-16(7-11-28)15-4-8-26-9-5-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2
InChIKeyWUHRBNYQSDVHPG-UHFFFAOYSA-N
Roles Classification
Biological Role:
P450 inhibitor  An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.
ChEBI Ontology
Outgoing Relation(s)
dafadine D (CHEBI:88331) has role P450 inhibitor (CHEBI:50183)
dafadine D (CHEBI:88331) is a N-acylpiperidine (CHEBI:48591)
dafadine D (CHEBI:88331) is a aromatic amide (CHEBI:62733)
dafadine D (CHEBI:88331) is a aromatic ether (CHEBI:35618)
dafadine D (CHEBI:88331) is a isoxazoles (CHEBI:55373)
dafadine D (CHEBI:88331) is a organofluorine compound (CHEBI:37143)
dafadine D (CHEBI:88331) is a pyridines (CHEBI:26421)
IUPAC Name 
[4-(pyridin-4-yl)piperidin-1-yl](5-{[3-(trifluoromethyl)phenoxy]methyl}-1,2-oxazol-3-yl)methanone
Registry NumbersSources
Reaxys:25668403Reaxys
Citations