Structure

InChI Key ZEWQUBUPAILYHI-UHFFFAOYSA-N
Smiles CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24F3N3S
Molecular Weight 407.51
AlogP 4.95
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 9.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Related Entries

Cross References

Resources Reference
ChEBI 45951
ChEMBL CHEMBL422
DrugBank DB00831
DrugCentral 2740
FDA SRS 214IZI85K3
Human Metabolome Database HMDB0014969
Guide to Pharmacology 214
KEGG C07168
PDB TFP
PharmGKB PA451771
PubChem 5566
SureChEMBL SCHEMBL24866
ZINC ZINC000019418959