Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E84FJ4KW3B
EPA CompTox DTXSID20866903

Structure

InChI Key XMUZRUCADGTCPX-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)C(=O)C2CCN(CCCN3c4ccccc4Sc5ccc(cc35)C(F)(F)F)CC2
InChI
InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26F4N2O1S1
Molecular Weight 514.17
AlogP 7.43
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 23.55
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 62030-88-0
NORMAN SUSDAT
FDA SRS E84FJ4KW3B