Fluralaner

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Also known as: Gs7l1rur5i, (r)-a-1443, A-663, 1122022-03-0, Benzamide, 4-((5r)-5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-2-methyl-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-, Unii-gs7l1rur5i

Molecular Formula

C₂₂H₁₇Cl₂F₆N₃O₃

Molecular Weight

556.3 g/mol

InChI Key

MLBZKOGAMRTSKP-HXUWFJFHSA-N

FDA UNII

GS7L1RUR5I

1 2D Structure

Fluralaner

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(5R)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

2.1.2 InChI

InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)/t20-/m1/s1

2.1.3 InChI Key

MLBZKOGAMRTSKP-HXUWFJFHSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)C2=NO[C@](C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

GS7L1RUR5I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Gs7l1rur5i

2. (r)-a-1443

3. A-663

4. 1122022-03-0

5. Benzamide, 4-((5r)-5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-2-methyl-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-

6. Unii-gs7l1rur5i

7. Schembl8515337

8. Dtxsid301101022

9. 4-[(5r)-5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-n-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide

2.4 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₇Cl₂F₆N₃O₃
Molecular Weight	556.3 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	555.0551158 g/mol
Monoisotopic Mass	555.0551158 g/mol
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	846
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1