IUPAC name
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate
SMILES
OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F
Compound class
Analgesics; Nervous System;
Therapeutic area
Common name
Floctafenine
IUPAC name
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate
SMILES
OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F
INCHI
InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
FORMULA
C20H17F3N2O4
Common name
Floctafenine
IUPAC name
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate
Molecular weight
406.355
clogP
3.581
clogS
-5.107
HBond Acceptor
5
HBond Donor
3
Total Polar Surface Area
91.68
Number of Rings
3
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00789 | quinoline |
|
n1c2c(ccc1)cccc2 | 0.0041 |
| FDBF01299 | 2-hydroxyethyl formate |
|
OCCOC=O | 0.0017 |
| FDBF01560 | methyl benzoate |
|
O(C(=O)c1ccccc1)C | 0.0038 |
| FDBF03013 | quinolin-4-amine |
|
n1c2c(c(cc1)N)cccc2 | 0.0007 |
| FDBF03016 | methyl 2-aminobenzoate |
|
Nc1c(cccc1)C(=O)OC | 0.0010 |
11 ,
2
