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CHEBI:189472 - 2-({[(2r,4s,5r)-5-{2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}carbamoyl)benzoic acid

ChEBI IDCHEBI:189472
ChEBI Name2-({[(2r,4s,5r)-5-{2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}carbamoyl)benzoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H27F3N4O3
Net Charge0
Average Mass524.543
Monoisotopic Mass524.20353
SMILES[H][C@@]12CC[NH+](C[C@]1([H])c1cc(-c3ccc(C(F)(F)F)cc3)nc(C)n1)[C@@H](CNC(=O)c1ccccc1C(=O)[O-])C2
InChIInChI=1S/C28H27F3N4O3/c1-16-33-24(17-6-8-19(9-7-17)28(29,30)31)13-25(34-16)23-15-35-11-10-18(23)12-20(35)14-32-26(36)21-4-2-3-5-22(21)27(37)38/h2-9,13,18,20,23H,10-12,14-15H2,1H3,(H,32,36)(H,37,38)/t18-,20+,23-/m0/s1
InChIKeyZQEVVJSGKVZKPO-NOXFTYBFSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) leaf sheath (BTO:0005094) MetaboLights (MTBLS3518)
ChEBI Ontology
Outgoing Relation(s)
2-({[(2r,4s,5r)-5-{2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}carbamoyl)benzoic acid (CHEBI:189472) is a pyrimidines (CHEBI:39447)
IUPAC Name 
2-[[(2R,4S,5R)-5-[2-methyl-6-[4-(triluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoate
Manual XrefsDatabases
21382085ChemSpider