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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

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[{"dataSource":"API Export","activeIngredients":"","year":"2022","qtr":"Q3","strtotime":1662575400,"product":"FLURALANER IH","address":"301 3RD FLOOR ESQUARE SUBHASH ROAD VILE PARLE EAST Contac","city":"MUMBAI","supplier":"NGL FINE CHEM ","supplierCountry":"INDIA","foreign_port":"GUADALAJARA","customer":"CONSIGNEE NAME ADDRESS ","customerCountry":"MEXICO","quantity":"0.25","actualQuantity":"0.25","unit":"KGS","unitRateFc":"15600","totalValueFC":"3419","currency":"USD","unitRateINR":1096000,"date":"08-Sep-2022","totalValueINR":"274000","totalValueInUsd":"3419","indian_port":"BOMBAY AIR","hs_no":"29349990","bill_no":"4055607","productDescription":"API","marketType":"LESS REGULATED MARKET","country":"MEXICO","selfForZScoreResived":"Pharma Grade","supplierPort":"BOMBAY AIR","supplierAddress":"301 3RD FLOOR ESQUARE SUBHASH ROAD VILE PARLE EAST Contac, MUMBAI","customerAddress":""},{"dataSource":"API Import","activeIngredients":"","year":"2023","qtr":"Q1","strtotime":1673202600,"product":"(F.O.C.)FLURALANER CBPI 10C003 (FOR RESEARCH ANALYTICAL PURPOSE ONLY)","address":"INTERVET HOUSE,33, PUNE NAGAR ROAD ,BEHIND EDEN GARDEN COM., VIMANNAGA","city":"PUNE,MAHARASHTRA","supplier":"INTERVET GESMBH","supplierCountry":"AUSTRIA","foreign_port":"NA","customer":"INTERVET INDIA PRIVATE ","customerCountry":"INDIA","quantity":"0.01","actualQuantity":"5","unit":"GMS","unitRateFc":"0.2","totalValueFC":"822.1","currency":"EUR","unitRateINR":"13442.9","date":"09-Jan-2023","totalValueINR":"67214.5","totalValueInUsd":"822.1","indian_port":"BOMBAY AIR","hs_no":"29349990","bill_no":"4097903","productDescription":"API","marketType":"REGULATED MARKET","country":"AUSTRIA","selfForZScoreResived":"Pharma Grade","supplierPort":"NA","supplierAddress":"","customerAddress":"INTERVET HOUSE,33, PUNE NAGAR ROAD ,BEHIND EDEN GARDEN COM., VIMANNAGA"},{"dataSource":"API Import","activeIngredients":"","year":"2024","qtr":"Q1","strtotime":1711132200,"product":"(FREE OF CHARGE) FLURALANER (PACK SIZE 5 X 1 GRAM) (FOR TESTING PURPOSE ONLY)","address":"BRIAHNAGAR, OFF PUNE NAGAR ROAD","city":"PUNE. MAHARASHTRA","supplier":"INTERVET GESMBH","supplierCountry":"AUSTRIA","foreign_port":"VIENNA","customer":"INTERVET INDIA PRIVATE ","customerCountry":"INDIA","quantity":"0.01","actualQuantity":"5","unit":"GMS","unitRateFc":"1.5","totalValueFC":"838.2","currency":"EUR","unitRateINR":"13920.1","date":"23-Mar-2024","totalValueINR":"69600.47","totalValueInUsd":"838.2","indian_port":"Bombay Air","hs_no":"29349990","bill_no":"2711351","productDescription":"API","marketType":"REGULATED MARKET","country":"AUSTRIA","selfForZScoreResived":"Pharma Grade","supplierPort":"VIENNA","supplierAddress":"SIEMENSSTRASSE 107 1210 VIENNA AUSTRIA Vienna, , AustriaSDNF Austria","customerAddress":"BRIAHNAGAR, OFF PUNE NAGAR ROAD"}]
08-Sep-2022
23-Mar-2024
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