IUPAC name
4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide
SMILES
c1ccc2c(c1)c(ccc2C(=O)NCC(=NCC(F)(F)F)O)C1=NOC(C1)(c1cc(cc(c1)Cl)C(F)(F)F)C(F)(F)F
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
afoxolaner
IUPAC name
4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide
SMILES
c1ccc2c(c1)c(ccc2C(=O)NCC(=NCC(F)(F)F)O)C1=NOC(C1)(c1cc(cc(c1)Cl)C(F)(F)F)C(F)(F)F
INCHI
InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)
FORMULA
C26H17ClF9N3O3
Common name
afoxolaner
IUPAC name
4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide
Molecular weight
625.870
clogP
8.498
clogS
-9.087
HBond Acceptor
5
HBond Donor
2
Total Polar Surface Area
83.28
Number of Rings
4
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00032 | 2-formamido-N-methyl-acetamide |
|
N(C(=O)CNC=O)C | 0.0034 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00974 | 1,1,1-trifluoroethane |
|
CC(F)(F)F | 0.0072 |
| FDBF01380 | naphthalene-1-carboxamide |
|
O=C(N)c1c2c(ccc1)cccc2 | 0.0007 |
| FDBF04541 | N-(2,2,2-trifluoroethyl)acetamide |
|
CC(=O)NCC(F)(F)F | 0.0007 |
| FDBF04542 | N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide |
|
c1cc2c(cc1)c(ccc2)C(=O)NCC(=O)NC | 0.0003 |
| FDBF04544 | 1,2-oxazolidine |
|
C1CCON1 | 0.0017 |
