Enantiomer of Fosaprepitant Dimeglumine
This compound is the non-superimposable mirror image of Fosaprepitant Dimeglumine, exhibiting inverted stereochemistry at all chiral centers present in the parent prodrug's phosphono-amide core and its appended 3,5-bis(trifluoromethyl)phenylethoxy moiety. Structurally, it retains the phosphoric ester linkage to the Aprepitant backbone and the N-methyl-D-glucamine counterions. Its functional groups include multiple ethers, a tertiary amide, trifluoromethyl aryl substituents, a ketone, and the distinctive phosphonate ester. As a stereoisomeric impurity, it is crucial for establishing the chiral purity profile of Fosaprepitant Dimeglumine drug substance via chromatographic methods.
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Molecular Formula
C37H56F7N6O16P
Molecular Weight
1004.8000
CAS Number
1523569-87-0
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PubChem CID
171379977 ↗
IUPAC Name
[3-{[(2S,3R)-2-[(1S)-1-[3,5-bis(Trifluoromethyl)phenyl] ethoxy]-3-(4-fluoro phenyl)morpholin-4-yl]methyl}-5-oxo- 2H-1,2,4-triazol-1-yl]phosphonic acid Dimeglumine
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📝 Synonyms
(1'S,2S,3R)-Fosaprepitant Dimeglumine
Fosaprepitant Impurity 4 Dimeglumine
1523569-87-0
🔬 Chemical Identifiers
N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.FC(C=1C=C(C=C(C1)C(F)(F)F)[C@H](C)O[C@H]1[C@H](N(CCO1)CC=1NN(C(N1)=O)P(O)(O)=O)C1=CC=C(C=C1)F)(F)F
InChI=1S/C23H22F7N4O6P.2C7H17NO5/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;2*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);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m000/s1
VRQHBYGYXDWZDL-ZRTNFUAKSA-N
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