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Chemistry

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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

Fluralaner
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 Weight 556.3 g/mol
Molecular Formula C22H17Cl2F6N3O3
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass555.0551158 g/mol
Monoisotopic Mass555.0551158 g/mol
Topological Polar Surface Area79.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API Reference Price

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04-May-2022
11-Oct-2022
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