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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H21F7N4O3
Molecular Weight 534.4267
Optical Activity ( + )
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Aprepitant, (1S,2R,3S)-

SMILES

C[C@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1C3=CC=C(F)C=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=ATALOFNDEOCMKK-OCCQLPPTSA-N
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

HIDE SMILES / InChI

Molecular Formula C23H21F7N4O3
Molecular Weight 534.4267
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
83EH3H5ENW
Record Status Validated (UNII)
Record Version