Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 19S89CMO38

Structure

InChI Key MJOGWNMYQLVUOU-UHFFFAOYSA-N
Smiles CSc1ccccc1N(Cc2cccc(c2)C(F)(F)F)C(=O)CN(CCN(C)C)C(=O)OCC(C)C
InChI
InChI=1S/C26H34F3N3O3S/c1-19(2)18-35-25(34)31(14-13-30(3)4)17-24(33)32(22-11-6-7-12-23(22)36-5)16-20-9-8-10-21(15-20)26(27,28)29/h6-12,15,19H,13-14,16-18H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34F3N3O3S1
Molecular Weight 525.23
AlogP 5.62
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 53.09
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 113593-34-3
NORMAN SUSDAT
FDA SRS 19S89CMO38