vofopitant   Click here for help

GtoPdb Ligand ID: 5752

Synonyms: GR-205171 | GR-205171A | GR205171
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key XILNRORTJVDYRH-HKUYNNGSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
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
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
Search PubMed clinical trials vofopitant
Search PubMed titles vofopitant
Search PubMed titles/abstracts vofopitant
Search UniChem for chemical match using the InChIKey XILNRORTJVDYRH-HKUYNNGSSA-N
Search UniChem for chemicals with the same backbone XILNRORTJVDYRH
Wikipedia Vofopitant