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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

Encaleret

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 Formula	C₂₉H₃₃ClFNO₄
Molecular Weight	514.0 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	513.2082144 g/mol
Monoisotopic Mass	513.2082144 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	694
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1