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Substance Name: Aprepitant [USAN:INN:JAN]
RN: 170729-80-3
UNII: 1NF15YR6UY
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N

Molecular Formula

  • C23-H21-F7-N4-O3

Molecular Weight

  • 534.4299
 

Classification Codes

  • Antidepressant
  • Antiemetic (in Chemotherapy-Induced Emesis)
  • Antiemetic in Chemotherapy-Induced Emesis
  • Antiemetics
  • Autonomic Agents
  • Central Nervous System Agents
  • Gastrointestinal Agents
  • Neurokinin-1 Receptor Antagonists
  • Neurotransmitter Agents
  • Peripheral Nervous System Agents
  • Substance P Antagonist
  • Treatment of Psychiatric Conditions (Substance P Antagonist (Neurokinin NK1 Antagonist))

Names and Synonyms

Name of Substance

  • Aprepitant [USAN:INN:JAN]

Synonyms

  • 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one
  • 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-
  • Aprepitant
  • Cinvanti
  • Emend
  • L 754030
  • MK 0869
  • MK 869
  • MK-0869
  • MK0869
  • ONO 7436
  • UNII-1NF15YR6UY

Systematic Names

  • 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-
  • 3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-

Registry Numbers

CAS Registry Number

  • 170729-80-3

FDA UNII

  • 1NF15YR6UY

Other Registry Number

  • 221350-96-5

System Generated Number

  • 0170729803

Structure Descriptors

InChI

1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

InChIKey

ATALOFNDEOCMKK-OITMNORJSA-N

Smiles

C[C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F