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    Encaleret

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Ef8081aq6g, Chembl1672973, Encaleret (usan), Encaleret [usan], 787583-71-5, (1,1'-biphenyl)-4-carboxylic acid, 2'-((1r)-1-((2r)-3-((2-(4-chloro-3-fluorophenyl)-1,1-dimethylethyl)amino)-2-hydroxypropoxy)ethyl)-3-methyl-
    Molecular Formula
    C29H33ClFNO4
    Molecular Weight
    514.0  g/mol
    InChI Key
    UNFHDRVFEQPUEL-DENIHFKCSA-N
    FDA UNII
    EF8081AQ6G
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
    2.1.3 InChI Key
    UNFHDRVFEQPUEL-DENIHFKCSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)C2=CC=CC=C2C(C)OCC(CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=C(C=CC(=C1)C2=CC=CC=C2[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    EF8081AQ6G
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ef8081aq6g

    2. Chembl1672973

    3. Encaleret (usan)

    4. Encaleret [usan]

    5. 787583-71-5

    6. (1,1'-biphenyl)-4-carboxylic Acid, 2'-((1r)-1-((2r)-3-((2-(4-chloro-3-fluorophenyl)-1,1-dimethylethyl)amino)-2-hydroxypropoxy)ethyl)-3-methyl-

    7. 2'-((1r)-1-(((1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl)amino)-(2r)-2-hydroxypropoxy)ethyl)-3-methyl(1,1'-biphenyl)-4-carboxylic Acid

    8. 2'-((1r)-1-(((2r)-3-((1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl)amino)-2-hydroxypropyl)oxy)ethyl)-3-methyl-1,1'-biphenyl-4-carboxylic Acid

    9. Encaleret [inn]

    10. Unii-ef8081aq6g

    11. Encaleret [usan:inn]

    12. Encaleret [who-dd]

    13. Schembl482046

    14. Gtpl9474

    15. Bdbm50337103

    16. Zinc66097848

    17. 4-[2-[(1r)-1-[(2r)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic Acid

    18. D10068

    19. Q27277151

    20. 2''-((1r)-1-{(2r)-3-[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-ylamino]-2-hydroxypropoxy}ethyl)-3-methylbiphenyl-4-carboxylic Acid Hemisulfate

    21. 2'-((1r)-1-((2r)-3-((1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl)amino)-2-hydroxypropoxy)ethyl)-3-methyl(1,1'-biphenyl)-4-carboxylic Acid

    2.4 Create Date
    2010-10-25
    3 Chemical and Physical Properties
    Molecular Weight 514.0 g/mol
    Molecular Formula C29H33ClFNO4
    XLogP33.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass513.2082144 g/mol
    Monoisotopic Mass513.2082144 g/mol
    Topological Polar Surface Area78.8 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity694
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1