T2328   Click here for help

GtoPdb Ligand ID: 5746

Synonyms: T 2328 | T-2328
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 57.08
Molecular weight 415.21
XLogP 5.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1CNC1CCCNC1c1ccccc1)c1ccc(cc1F)C#N
Isomeric SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)c1ccc(cc1F)C#N
InChI InChI=1S/C26H26FN3O/c1-31-25-12-10-20(22-11-9-18(16-28)14-23(22)27)15-21(25)17-30-24-8-5-13-29-26(24)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,24,26,29-30H,5,8,13,17H2,1H3/t24-,26-/m0/s1
InChI Key BJOOHYLOKXAENV-AHWVRZQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile
Synonyms Click here for help
T 2328 | T-2328
Database Links Click here for help
CAS Registry No. 408372-05-4 (source: Scifinder)
GtoPdb PubChem SID 178102372
PubChem CID 10158788
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