CHEBI:182031 - (4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid

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ChEBI Name (4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid
ChEBI ID CHEBI:182031
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H38F3N5O2.C4H6O5
Net Charge 0
Average Mass 667.727
Monoisotopic Mass 667.31928
InChI InChI=1S/C28H38F3N5O2.C4H6O5/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;5-2(4(8)9)1-3(6)7/h6-9,18-19,24H,10-17H2,1-5H3;2,5H,1H2,(H,6,7)(H,8,9)/t19-,24-;/m0./s1
InChIKey HQJIGHNTROUVLT-RIAYWLAYSA-N
SMILES FC(F)(F)C1=CC=C([C@@H](N2[C@H](CN(C3(CCN(CC3)C(=O)C=4C(=NC=NC4C)C)C)CC2)C)COC)C=C1.OC(CC(O)=O)C(O)=O
ChEBI Ontology
Outgoing (4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid (CHEBI:182031) is a (trifluoromethyl)benzenes (CHEBI:83565)
IUPAC Name
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(triluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid
Manual Xref Database
8394414 ChemSpider
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