4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(thiophene-3-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(thiophene-3-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(thiophene-3-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
Compound ID: | S947-5060 |
Compound Name: | 4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(thiophene-3-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
Molecular Weight: | 435.47 |
Molecular Formula: | C21 H20 F3 N3 O2 S |
Smiles: | [H]OC[C@@]12CN(C[C@H]2CCN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1ccsc1)=O |
Stereo: | RELATIVE |
logP: | 2.7859 |
logD: | 2.7859 |
logSw: | -3.1738 |
Hydrogen bond acceptors count: | 4 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 55.424 |
InChI Key: | HJJJXEICIQIGSN-OXQOHEQNSA-N |