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    ACTIVE PHARMA INGREDIENTS

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    Synopsis

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    Chemistry

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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
    13-Aug-2024
    KGS
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