chempirical

Aprepitant

C23H21F7N4O3CAS 170729-80-3534.43 g/mol

Open in Covalent MOL file
OONNOHNHNFFFFFFF
AcetalAlkyl halideAryl halideEtherPhenolTertiary amine

Properties

Molecular formula
C23H21F7N4O3
Molar mass
534.43 g/mol
Exact mass
534.1502 Da
Melting point
255 °C
logP
5.36Crippen estimate
Polar surface area
83.5 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
Stereocentres
R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
170729-80-3
SMILES
C[C@@H](O[C@H]1OCCN(Cc2nc(O)n[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
ATALOFNDEOCMKK-OITMNORJSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 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-[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
  • MK 0869
  • Emend
  • ONO 7436

Work with Aprepitant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R,R,R)-Aprepitant1148113-53-4 (1S,2R,3R)-Aprepitant1242175-34-3

Similar compounds

Fosaprepitant172673-20-065 % similar Fosaprepitant dimeglumine265121-04-853 % similar 2-(R)-[1-(R)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine171338-27-551 % similar (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride171482-05-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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