IUPAC name
2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
SMILES
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1
Compound class
;
Therapeutic area
Antrafenine is used as an anti-inflammatory and analgesic agent for the relief of mild to moderate pain.
Common name
Antrafenine
IUPAC name
2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
SMILES
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1
INCHI
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
FORMULA
C30H26F6N4O2
Common name
Antrafenine
IUPAC name
2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
Molecular weight
588.543
clogP
6.138
clogS
-8.585
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
57.7
Number of Rings
5
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00162 | trifluoromethylbenzene |
|
c1ccc(cc1)C(F)(F)F | 0.0172 |
| FDBF00518 | 1-phenylpiperazine |
|
N1CCN(CC1)c2ccccc2 | 0.0027 |
| FDBF01034 | ethyl benzoate |
|
c1(ccccc1)C(=O)OCC | 0.0024 |
| FDBF01560 | methyl benzoate |
|
O(C(=O)c1ccccc1)C | 0.0038 |
| FDBF03015 | 1-[3-(trifluoromethyl)phenyl]piperazine |
|
c1(cc(ccc1)C(F)(F)F)N2CCNCC2 | 0.0010 |
| FDBF03016 | methyl 2-aminobenzoate |
|
Nc1c(cccc1)C(=O)OC | 0.0010 |
