carfentanil   Click here for help

GtoPdb Ligand ID: 10040

Synonyms: (4-methoxycarbonyl)fentanyl | carfentanyl | R 33,799 | R-31833 | R31833 | Wildnil®
PDB Ligand
Compound class: Synthetic organic
Comment: Carfentanil is an analogue of the synthetic opioid analgesic fentanyl, but it is ~100 times more potent.
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 0
Rotatable bonds 9
Topological polar surface area 49.85
Molecular weight 394.23
XLogP 3.39
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1
Isomeric SMILES CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1
InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 1-(2-phenylethyl)-4-(phenyl-propanoylamino)piperidine-4-carboxylate
International Nonproprietary Names Click here for help
INN number INN
4430 carfentanil
Synonyms Click here for help
(4-methoxycarbonyl)fentanyl | carfentanyl | R 33,799 | R-31833 | R31833 | Wildnil®
Database Links Click here for help
Specialist databases
GPCRdb Ligand carfentanil
Other databases
BindingDB Ligand 50012477
CAS Registry No. 59708-52-0 (source: PubChem)
ChEMBL Ligand CHEMBL290429
DrugBank Ligand DB01535
GtoPdb PubChem SID 375973228
PubChem CID 62156
RCSB PDB Ligand 84K
Search Google for chemical match using the InChIKey YDSDEBIZUNNPOB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YDSDEBIZUNNPOB
Search PubMed clinical trials carfentanil
Search PubMed titles carfentanil
Search PubMed titles/abstracts carfentanil
UniChem Compound Search for chemical match using the InChIKey YDSDEBIZUNNPOB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YDSDEBIZUNNPOB-UHFFFAOYSA-N