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GtoPdb Ligand ID: 6126

Synonyms: HT 2157 | HT-2157
Compound class: Synthetic organic
Comment: This compound is represented on ChEMBL by the entry CHEMBL210288 which specified stereochemistry around the double bond.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 32.67
Molecular weight 366.1
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C(=Nc2cccc(c2)C(F)(F)F)c2c(N1c1ccccc1)cccc2
Isomeric SMILES O=C1C(=Nc2cccc(c2)C(F)(F)F)c2c(N1c1ccccc1)cccc2
InChI InChI=1S/C21H13F3N2O/c22-21(23,24)14-7-6-8-15(13-14)25-19-17-11-4-5-12-18(17)26(20(19)27)16-9-2-1-3-10-16/h1-13H
InChI Key TXCGMRVPXUBHAL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
Synonyms Click here for help
HT 2157 | HT-2157
Database Links Click here for help
CAS Registry No. 303149-14-6 (source: SciFinder)
GtoPdb PubChem SID 178102747
PubChem CID 1471834
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Wikipedia HT-2157