(-)-(S)-BayK8644   

GtoPdb Ligand ID: 4065

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 81.47
Molecular weight 356.1
XLogP 5.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
Isomeric SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1
InChI Key ZFLWDHHVRRZMEI-ZDUSSCGKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Database Links
CAS Registry No. 98625-26-4 (source: Scifinder)
GtoPdb PubChem SID 178100888
PubChem CID 6603728
RCSB PDB Ligand C8U
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Tocris
(S)-(-)-Bay K 8644
Cat. No. 1546