4-[3-(hydroxymethyl)-4-(isoquinoline-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[3-(hydroxymethyl)-4-(isoquinoline-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
4-[3-(hydroxymethyl)-4-(isoquinoline-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S956-0040 |
| Compound Name: | 4-[3-(hydroxymethyl)-4-(isoquinoline-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 440.42 |
| Molecular Formula: | C23 H19 F3 N4 O2 |
| Smiles: | [H]OCC1CN(CCN1C(c1c2ccccc2ccn1)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.8042 |
| logD: | 2.8042 |
| logSw: | -3.1352 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.445 |
| InChI Key: | ZCJRPRIWOIXOLL-GOSISDBHSA-N |