Chem
J-GLOBAL ID：201007017793622512   Nikkaji number：J2.866.189D

Fosaprepitant

ホスアプレピタント
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： C23H22F7N4O6P
Molecular formula furigana： C23-H22-F7-N4-O6-P
Molecular weight： 614.414
InChI： InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12?,19-,20+/m0/s1
InChI key： BARDROPHSZEBKC-IWSJWDQHSA-N
SMILES： CC(O[C@H]1OCCN(Cc2nc(=O)n([nH]2)P(=O)(O)O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Systematic name  (3)：
  • 1-ホスホノ-3-[[(2R)-2-[1-[3,5-ビス(トリフルオロメチル)フェニル]エトキシ]-3α-(4-フルオロフェニル)-4-モルホリニル]メチル]-1H-1,2,4-トリアゾール-5(2H)-オン
  • (3-{[(2R,3S)-2-{1-[3,5-ビス(トリフルオロメチル)フェニル]エトキシ}-3-(4-フルオロフェニル)モルホリン-4-イル]メチル}-5-オキソ-2,5-ジヒドロ-1H-1,2,4-トリアゾール-1-イル)ホスホン酸
  • (3-{[(2R,3S)-2-{1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
Other name (6)：
  • 1-Phosphono-3-[[(2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3α-(4-fluorophenyl)-4-morpholinyl]methyl]-1H-1,2,4-triazole-5(2H)-one
  • ホサプレピタント
  • Fosaprepitant
  • ホスアプレピタント
  • L-758298
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CAS registry number： 172673-20-0
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