NS1619   Click here for help

GtoPdb Ligand ID: 4272

Synonyms: NS 1619 | NS-1619
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 57.5
Molecular weight 362.05
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F
Isomeric SMILES Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
InChI Key YLFMCMWKHSDUCT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
Synonyms Click here for help
NS 1619 | NS-1619
Database Links Click here for help
CAS Registry No. 153587-01-0 (source: Scifinder)
ChEMBL Ligand CHEMBL384903
GtoPdb PubChem SID 178101089
PubChem CID 4552
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UniChem Compound Search for chemical match using the InChIKey YLFMCMWKHSDUCT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YLFMCMWKHSDUCT-UHFFFAOYSA-N

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Tocris
NS 1619
Cat. No. 3804