Aprepitant

CAS Registry Number®

170729-80-3
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CAS Name

Aprepitant

Molecular Formula

C23H21F7N4O3

Molecular Mass

534.43

Cite this Page

Aprepitant.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=170729-80-3 (retrieved 2024-04-24) (CAS RN: 170729-80-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    255 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N

SMILES

C(N1[C@H]([C@@H](O[C@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCC1)C3=CC=C(F)C=C3)C4=NNC(=O)N4

Canonical SMILES

O=C1NN=C(N1)CN2CCOC(OC(C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)C)C2C4=CC=C(F)C=C4

Other Names for this Substance

  • 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-[2α(R*),3α]]-
  • 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
  • L 754030
  • MK 869

View All

Deleted or Replaced CAS Registry Numbers

221350-96-5

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