Chem
J-GLOBAL ID：201507034065092262   Nikkaji number：J3.345.784G

Rolapitant

ロラピタント
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C25H26F6N2O2
Molecular formula furigana： C25-H26-F6-N2-O2
Molecular weight： 500.485
InChI： InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23?/m1/s1
InChI key： FIVSJYGQAIEMOC-SOJKGPRNSA-N
SMILES： C[C@@H](OCC1(CC[C@]2(CCC(=O)N2)CN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Systematic name  (3)：
  • (3S)-6-フェニル-6-[[[(R)-3,5-ビス(トリフルオロメチル)-α-メチルベンジル]オキシ]メチル]スピロ[ピペリジン-3,2′-ピロリジン]-5′-オン
  • (5S)-8-{[(1R)-1-[3,5-ビス(トリフルオロメチル)フェニル]エトキシ]メチル}-8-フェニル-1,7-ジアザスピロ[4.5]デカン-2-オン
  • (5S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-8-phenyl-1,7-diazaspiro[4.5]decan-2-one
Other name (3)：
  • (3S)-6-Phenyl-6-[[[(R)-3,5-bis(trifluoromethyl)-α-methylbenzyl]oxy]methyl]spiro[piperidine-3,2′-pyrrolidine]-5′-one
  • ロラピタント
  • Rolapitant
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