PF0998425   Click here for help

GtoPdb Ligand ID: 6698

Synonyms: PF-998425
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 44.02
Molecular weight 269.1
XLogP 3.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cc1C(F)(F)F)C1CCCCC1O
Isomeric SMILES N#Cc1ccc(cc1C(F)(F)F)[C@H]1CCCC[C@H]1O
InChI InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
InChI Key MENRRRXHFQYXDW-DGCLKSJQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
Synonyms Click here for help
PF-998425
Database Links Click here for help
CAS Registry No. 1076225-27-8 (source: SciFinder)
ChEMBL Ligand CHEMBL458084
GtoPdb PubChem SID 178103309
PubChem CID 25093231
Search Google for chemical match using the InChIKey MENRRRXHFQYXDW-DGCLKSJQSA-N
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Search UniChem for chemical match using the InChIKey MENRRRXHFQYXDW-DGCLKSJQSA-N
Search UniChem for chemicals with the same backbone MENRRRXHFQYXDW

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Tocris
PF 998425
Cat. No. 3923