4-{rel-(3aR,7aR)-7a-(hydroxymethyl)-5-[(thiophen-3-yl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aR)-7a-(hydroxymethyl)-5-[(thiophen-3-yl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aR)-7a-(hydroxymethyl)-5-[(thiophen-3-yl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5042 |
| Compound Name: | 4-{rel-(3aR,7aR)-7a-(hydroxymethyl)-5-[(thiophen-3-yl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 449.49 |
| Molecular Formula: | C22 H22 F3 N3 O2 S |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(Cc1ccsc1)=O |
| Stereo: | RELATIVE |
| logP: | 2.9076 |
| logD: | 2.9076 |
| logSw: | -3.222 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 54.896 |
| InChI Key: | LYMRUMCQOCFQFH-LAUBAEHRSA-N |