chempirical

(1S,2R,3R)-Aprepitant

C23H21F7N4O3CAS 1242175-34-3534.43 g/mol

Open in Covalent MOL file
FFFFFFONONHNONHF
AcetalAlkyl halideAryl halideEtherTertiary amine

Properties

Molecular formula
C23H21F7N4O3
Molar mass
534.43 g/mol
Exact mass
534.1502 Da
logP
4.95Crippen estimate
Polar surface area
83.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
S, R, Rin SMILES atom order

Identifiers

CAS number
1242175-34-3
SMILES
C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
InChIKey
ATALOFNDEOCMKK-NXXCRTJYSA-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+/m0/s1

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

Names and synonyms

1 names
  • 5-(((2R,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one

Work with (1S,2R,3R)-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

Similar compounds

Fosaprepitant172673-20-065 % similar Fosaprepitant dimeglumine265121-04-853 % similar

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

Same formula

(R,R,R)-Aprepitant1148113-53-4 Aprepitant170729-80-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook