IUPAC name
(1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.0²,⁶]undeca-2,4-diene
SMILES
[H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2
Compound class
;
Therapeutic area
Common name
Lorpiprazole
IUPAC name
(1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.0²,⁶]undeca-2,4-diene
SMILES
[H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2
INCHI
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1
FORMULA
C21H26F3N5
Common name
Lorpiprazole
IUPAC name
(1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.0²,⁶]undeca-2,4-diene
Molecular weight
405.460
clogP
3.086
clogS
-4.543
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
37.19
Number of Rings
5
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF03014 | 1-methyl-4-phenyl-piperazine |
|
c1(ccccc1)N2CCN(CC2)C | 0.0014 |
| FDBF03015 | 1-[3-(trifluoromethyl)phenyl]piperazine |
|
c1(cc(ccc1)C(F)(F)F)N2CCNCC2 | 0.0010 |
| FDBF03018 | 1-methyl-4-[3-(trifluoromethyl)phenyl]piperazine |
|
c1(cc(ccc1)C(F)(F)F)N2CCN(CC2)C | 0.0010 |
| FDBF03256 | 1-ethyl-4-phenyl-piperazine |
|
c1(ccccc1)N2CCN(CC2)CC | 0.0007 |
| FDBF04272 | ethylBLAH |
|
CCc1n2c(nn1)C3C(C2)CCC3 | 0.0003 |
| FDBF04274 | BLAH |
|
n12c(nnc1)C3C(C2)CCC3 | 0.0003 |
16 ,
2
