vofopitant   Click here for help

GtoPdb Ligand ID: 5752

Synonyms: GR-205171 | GR-205171A | GR205171
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 76.37
Molecular weight 432.19
XLogP 4.11
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1CNC1CCCNC1c1ccccc1)n1nnnc1C(F)(F)F
Isomeric SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7942 vofopitant
Synonyms Click here for help
GR-205171 | GR-205171A | GR205171
Database Links Click here for help
Specialist databases
GPCRdb Ligand vofopitant
Other databases
CAS Registry No. 168266-90-8 (source: SciFinder)
ChEMBL Ligand CHEMBL522302
GtoPdb PubChem SID 178102378
PubChem CID 6918331
Search Google for chemical match using the InChIKey XILNRORTJVDYRH-HKUYNNGSSA-N
Search Google for chemicals with the same backbone XILNRORTJVDYRH
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UniChem Compound Search for chemical match using the InChIKey XILNRORTJVDYRH-HKUYNNGSSA-N
UniChem Connectivity Search for chemical match using the InChIKey XILNRORTJVDYRH-HKUYNNGSSA-N
Wikipedia Vofopitant