befetupitant   Click here for help

GtoPdb Ligand ID: 5759

Synonyms: Ro 67-5930 | Ro-675930
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 0
Rotatable bonds 8
Topological polar surface area 45.67
Molecular weight 565.22
XLogP 7.5
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)N(c1cnc(cc1c1ccccc1C)N1CCOCC1)C
Isomeric SMILES O=C(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)N(c1cnc(cc1c1ccccc1C)N1CCOCC1)C
InChI InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3
Classification Click here for help
Compound class Synthetic organic
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International Nonproprietary Names Click here for help
INN number INN
8392 befetupitant
Synonyms Click here for help
Ro 67-5930 | Ro-675930
Database Links Click here for help
Specialist databases
GPCRdb Ligand befetupitant
Other databases
CAS Registry No. 290296-68-3 (source: SciFinder)
ChEMBL Ligand CHEMBL204694
GtoPdb PubChem SID 178102384
PubChem CID 6450815
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UniChem Compound Search for chemical match using the InChIKey ZGNPLCMMVKCTHM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZGNPLCMMVKCTHM-UHFFFAOYSA-N