chempirical

Fosaprepitant

C23H22F7N4O6PCAS 172673-20-0614.41 g/mol

Open in Covalent MOL file
OONNONPOOHHONHFFFFFFF
AcetalAlkyl halideAryl halideEtherTertiary amine

Properties

Molecular formula
C23H22F7N4O6P
Molar mass
614.41 g/mol
Exact mass
614.1165 Da
logP
4.37Crippen estimate
Polar surface area
129.9 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
7
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
172673-20-0
SMILES
C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
BARDROPHSZEBKC-OITMNORJSA-N
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-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Phosphonic acid, P-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-
  • Phosphonic acid, [3-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-, [2R-[2α(R*),3α]]-
  • Phosphonic acid, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-
  • P-[3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonic acid
  • L 758298
  • Ivemend

Work with Fosaprepitant

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

Fosaprepitant dimeglumine265121-04-879 % similar (R,R,R)-Aprepitant1148113-53-465 % similar (1S,2R,3R)-Aprepitant1242175-34-365 % similar Aprepitant170729-80-365 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook