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Also known as:
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.4  g/mol
InChI Key
ATALOFNDEOCMKK-OITMNORJSA-N

Aprepitant
1 2D Structure

Aprepitant

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
2.1.2 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
2.1.3 InChI Key
ATALOFNDEOCMKK-OITMNORJSA-N
2.1.4 Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F
2.1.5 Isomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F
2.2 Create Date
2006-07-28
3 Chemical and Physical Properties
Molecular Weight 534.4 g/mol
Molecular Formula C23H21F7N4O3
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass534.15018768 g/mol
Monoisotopic Mass534.15018768 g/mol
Topological Polar Surface Area75.2 A^2
Heavy Atom Count37
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Information
1 of 4  
Drug NameAprepitant
PubMed HealthAprepitant (By mouth)
Drug ClassesAntiemetic
Drug LabelEMEND (aprepitant) is a substance P/neurokinin 1 (NK1) receptor antagonist, chemically described as 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one. Its empiric...
Active IngredientAprepitant
Dosage FormCapsule
RouteOral
Strength125mg; 80mg; 40mg
Market StatusPrescription
CompanySandoz

2 of 4  
Drug NameEmend
PubMed HealthAprepitant (By mouth)
Drug ClassesAntiemetic
Drug LabelEMEND (aprepitant) is a substance P/neurokinin 1 (NK1) receptor antagonist, chemically described as 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one. Its empiric...
Active IngredientAprepitant; Fosaprepitant dimeglumine
Dosage FormCapsule; Powder
RouteIntravenous; Oral
Strengtheq 150mg base/vial; 125mg; 80mg; 40mg
Market StatusPrescription
CompanyMerck; Merck And

3 of 4  
Drug NameAprepitant
PubMed HealthAprepitant (By mouth)
Drug ClassesAntiemetic
Drug LabelEMEND (aprepitant) is a substance P/neurokinin 1 (NK1) receptor antagonist, chemically described as 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one. Its empiric...
Active IngredientAprepitant
Dosage FormCapsule
RouteOral
Strength125mg; 80mg; 40mg
Market StatusPrescription
CompanySandoz

4 of 4  
Drug NameEmend
PubMed HealthAprepitant (By mouth)
Drug ClassesAntiemetic
Drug LabelEMEND (aprepitant) is a substance P/neurokinin 1 (NK1) receptor antagonist, chemically described as 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one. Its empiric...
Active IngredientAprepitant; Fosaprepitant dimeglumine
Dosage FormCapsule; Powder
RouteIntravenous; Oral
Strengtheq 150mg base/vial; 125mg; 80mg; 40mg
Market StatusPrescription
CompanyMerck; Merck And

API Reference Price

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08-Jan-2021
27-Sep-2024
KGS
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