Fluralaner
| PubChem CID | 25144319 |
| Molecular Formula | C22H17Cl2F6N3O3 |
| Structure |
|
| Synonyms |
Fluralaner
864731-61-3 Bravecto (+/-)-Fluralaner Fluralaner, (+/-)- AH252723 UNII-WSH8393RM5 A-1443 WSH8393RM5 FLURALANER (EMA EPAR: VETERINARY) AH-252723 DTXSID90235581 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide 4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)benzamide Fluralaner [INN] Fluralaner [USAN:INN] fluralanerum Fluralaner? Bravecto 1-Month 4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-N-(2-oxo-2-(2,2,2-trifluoroethylamino)ethyl)benzamide 4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide; 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide; A 1443; AH 252723; Bravecto; Fluralaner 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-{2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}benzamide FLURALANER [MI] Fluralaner (USAN/INN) FLURALANER [USAN] SCHEMBL121934 C22H17Cl2F6N3O3 FLURALANER [GREEN BOOK] CHEMBL2364610 DTXCID20158072 AMY40808 BCP23785 EX-A3266 s6470 AKOS037515661 CS-6526 NCGC00509862-02 AC-37195 DA-73409 Fluralaner 100 microg/mL in Acetonitrile HY-16973 MS-30137 D10402 F85532 Q18326579 AH252723; AH-252723; AH 252723; A-1443; A1443; A 1443 BENZAMIDE, 4-(5-(3,5-DICHLOROPHENYL)-4,5-DIHYDRO-5-(TRIFLUOROMETHYL)-3-ISOXAZOLYL)-2-METHYL-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)- (2) 4-(5-(3,5-DICHLOROPHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1,2-OXAZOL-3-YL)-2-METHYL-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)BENZAMIDE. |
Computed Descriptors
| IUPAC Name | 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide |
| 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 |
| 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 |
| 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) |
| InChIKey | MLBZKOGAMRTSKP-UHFFFAOYSA-N |
Computed Properties
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| 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 | 555.055 |
| Monoisotopic Mass | 555.055 |
| Topological Polar Surface Area | 79.8 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 846 |
| 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 |
4 pairs of Verified P450 and Fluralaner
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Solenopsis invicta | CYP336A45 | R | |
| Solenopsis invicta | CYP6AS161 | R | |
| Solenopsis invicta | CYP6SQ20 | R | |
| Solenopsis invicta | CYP9AS16 | R |