1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(3-fluorophenyl)-5-methyl-2-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazol-2-yl]pyrazole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C24H23F4N3O2S2/c1-12(2)34-22-19(14-7-9-16(10-8-14)24(26,27)28)29-23(35-22)31-20(21(32)33)18(13(3)30-31)15-5-4-6-17(25)11-15/h4-7,11-12,16H,8-10H2,1-3H3,(H,32,33)

2.1.3 InChI Key

LDSVVHIOWFIJNE-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Btm-3566

2. 2228857-70-1

3. Schembl20214005

4. Btm3566

5. Ldsvvhiowfijne-uhfffaoysa-n

6. Ex-a8178

7. Nsc854800

8. Nsc-854800

9. 4-(3-fluorophenyl)-5-methyl-2-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazol-2-yl]pyrazole-3-carboxylic Acid

10. Da-71789

11. Hy-155225

12. Cs-0892027

13. 4-(3-fluorophenyl)-3-methyl-1-[5-[(1-methylethyl)thio]-4-[4-(trifl Uoromethyl)-1-cyclohexen-1-yl]-2-thiazolyl]-1h-pyrazole-5-carboxylic Acid

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃F₄N₃O₂S₂
Molecular Weight	525.6 g/mol
XLogP3	7.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	122
Heavy Atom Count	35
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

BTM-3566

BTM-3566

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