MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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aprepitant

	Properties	Image
MNX_ID	MNXM42442
reference	chebi:499361
formula	C₂₃H₂₁F₇N₄O₃
global charge	0
mol weight	534.432
InChIKey	ATALOFNDEOCMKK-OITMNORJSA-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-/m1/s1
SMILES	C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1

MNX internals

InChI (mnx)	InChI=1/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-/m1/s1
SMILES (mnx)	[CH3:1][C@H:12]([C:14]1=[CH:8][C:15]([C:22]([F:25])([F:26])[F:27])=[CH:10][C:16]([C:23]([F:28])([F:29])[F:30])=[CH:9]1)[O:37][C@@H:20]1[C@H:19]([C:13]2=[CH:3][CH:5]=[C:17]([F:24])[CH:4]=[CH:2]2)[N:34]([CH2:11][C:18]2=[N:31][C:21]([OH:35])=[N:33][NH:32]2)[CH2:6][CH2:7][O:36]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:499361 chebi:499361 ATALOFNDEOCMKK-OITMNORJSA-N	aprepitant 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one aprepitantum
kegg.compound:C21555 keggC:C21555 ATALOFNDEOCMKK-OITMNORJSA-N	Aprepitant
kegg.drug:D02968 keggD:D02968 ATALOFNDEOCMKK-OITMNORJSA-N	Aprepitant (JAN/USP/INN) Aponvie (TN) Cinvanti (TN) Emend (TN)
hmdb:HMDB0014811 ATALOFNDEOCMKK-OITMNORJSA-N	Aprepitant (1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(fluoro)phenyl-4-(3-oxo-1,2,4-triazol-5-yl)methylmorpholine (2R)-(1R)-3,5-Bis(trifluoromethylphenyl)ethoxy)-(3S)-(4-fluoro)phenyl-4-(3-(5-oxo-1H,4H-1,2,4-triazole)methyl-morpholine 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphar)-a-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(2)-1,2,4-triazolin-5-one 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphar)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphar)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(2)-1,2,4-triazolin-5-one 3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one Aprepitantum Cinvanti Emend MK-0517 MK-869 aprepitant
hmdb:HMDB14811 keggC:M_C21555 keggD:M_D02968	secondary/obsolete/fantasy identifier