Common name
6-(trifluoromethyl)-3H-pyridin-2-one
IUPAC name
6-(trifluoromethyl)-3H-pyridin-2-one
SMILES
O=C1N=C(C(F)(F)F)C=CC1
Common name
6-(trifluoromethyl)-3H-pyridin-2-one
IUPAC name
6-(trifluoromethyl)-3H-pyridin-2-one
SMILES
O=C1N=C(C(F)(F)F)C=CC1
INCHI
InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h1-2H,3H2
FORMULA
C6H4F3NO
Common name
6-(trifluoromethyl)-3H-pyridin-2-one
IUPAC name
6-(trifluoromethyl)-3H-pyridin-2-one
Molecular weight
163.097
clogP
2.436
clogS
-1.599
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
29.43
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02983 | picoxystrobin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k5y_ligand_1_5.mol2 | 4k5y | 0.829545 | -6.75 | [C@@H]1(C=CC(=NC1=O)C)C | 9 |
| 4jju_ligand_2_9.mol2 | 4jju | 0.826087 | -5.78 | C1(=O)N=CC=C[C@H]1C(F)(F)F | 11 |
| 4g16_ligand_2_9.mol2 | 4g16 | 0.826087 | -5.77 | C1=C[C@H](C(=O)N=C1)C(F)(F)F | 11 |
| 4b0b_ligand_1_0.mol2 | 4b0b | 0.802326 | -6.37 | N1=CC=CCC1=O | 7 |
| 2oj9_ligand_frag_0.mol2 | 2oj9 | 0.802326 | -6.31 | C1(=O)N=CC=CC1 | 7 |
| 2vwl_ligand_frag_1.mol2 | 2vwl | 0.802326 | -6.12 | N1=CC=CCC1=O | 7 |
| 2w3k_ligand_frag_5.mol2 | 2w3k | 0.802326 | -6.10 | N1=CC=CCC1=O | 7 |
| 4mib_ligand_frag_6.mol2 | 4mib | 0.802326 | -6.10 | C1C(=O)N=CC=C1 | 7 |
| 2vvc_ligand_frag_1.mol2 | 2vvc | 0.802326 | -6.09 | N1=CC=CCC1=O | 7 |
| 2vwn_ligand_frag_1.mol2 | 2vwn | 0.802326 | -6.09 | N1=CC=CCC1=O | 7 |
109 ,
11
