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GtoPdb Ligand ID: 4620

Synonyms: N-[3-(4'-fluorophenyl)-3-(4'-phenylphenoxy)propyl]sarcosine
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 9
Topological polar surface area 49.77
Molecular weight 393.17
XLogP 5.44
No. Lipinski's rules broken 1
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Canonical SMILES CN(CC(=O)O)CCC(c1ccc(cc1)F)Oc1ccc(cc1)c1ccccc1
Isomeric SMILES CN(CC(=O)O)CCC(c1ccc(cc1)F)Oc1ccc(cc1)c1ccccc1
InChI InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-{[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl](methyl)amino}acetic acid
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Database Links Click here for help
CAS Registry No. 405225-21-0 (source: Scifinder)
ChEMBL Ligand CHEMBL26512
GtoPdb PubChem SID 178101338
PubChem CID 5311283
Search Google for chemical match using the InChIKey FDORQEIHOKEJNX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FDORQEIHOKEJNX
UniChem Compound Search for chemical match using the InChIKey FDORQEIHOKEJNX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FDORQEIHOKEJNX-UHFFFAOYSA-N

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Cat. No. 2789