chempirical

Fosaprepitant dimeglumine

C30H39F7N5O11PCAS 265121-04-8809.63 g/mol

Open in Covalent MOL file
NHOHOHOHOHOHOONNONPOOHHONHFFFFFFF
AcetalAlcoholAlkyl halideAryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C30H39F7N5O11P
Molar mass
809.63 g/mol
Exact mass
809.2272 Da
logP
1.01Crippen estimate
Polar surface area
243.1 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
13
Stereocentres
S, R, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
265121-04-8
SMILES
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.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
UGJUJYSRBQWCEK-GGXTVIBHSA-N
InChI
InChI=1S/C23H22F7N4O6P.C7H17NO5/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;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);4-13H,2-3H2,1H3/t12-,19+,20-;4-,5+,6+,7+/m10/s1

Weigh it out

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

Names and synonyms

5 names
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [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]phosphonate (2:1)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [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]phosphonate (2:1) (salt)
  • 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]-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
  • MK 0517
  • Fosaprepitant di(N-methylglucamine)

Work with Fosaprepitant dimeglumine

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

Fosaprepitant172673-20-079 % similar (R,R,R)-Aprepitant1148113-53-453 % similar (1S,2R,3R)-Aprepitant1242175-34-353 % similar Aprepitant170729-80-353 % similar

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

Elsewhere

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