Ro0711401   Click here for help

GtoPdb Ligand ID: 6204

Synonyms: compound 14a [PMID: 19233648] [1]
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 1
Rotatable bonds 4
Topological polar surface area 64.36
Molecular weight 360.07
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1c2ccccc2Oc2c1cccc2)Nc1occ(n1)C(F)(F)F
Isomeric SMILES O=C(C1c2ccccc2Oc2c1cccc2)Nc1occ(n1)C(F)(F)F
InChI InChI=1S/C18H11F3N2O3/c19-18(20,21)14-9-25-17(22-14)23-16(24)15-10-5-1-3-7-12(10)26-13-8-4-2-6-11(13)15/h1-9,15H,(H,22,23,24)
InChI Key GSGDLBUOSWGZER-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-9H-xanthene-9-carboxamide
Synonyms Click here for help
compound 14a [PMID: 19233648] [1]
Database Links Click here for help
CAS Registry No. 714971-87-6 (source: Scifinder)
ChEMBL Ligand CHEMBL521982
GtoPdb PubChem SID 178102825
PubChem CID 10338547
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