N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-2-(4-TERT-PENTYLPHENOXY)MYRISTAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40986197

Structure

InChI Key ZCYMCWUCKCGHNC-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2)C=3C(Cl)=CC(Cl)=CC3Cl)C(OC4=CC=C(C=C4)C(C)(C)CC)CCCCCCCCCCCC
InChI
InChI=1/C40H50Cl4N4O3/c1-5-7-8-9-10-11-12-13-14-15-16-35(51-30-20-17-27(18-21-30)40(3,4)6-2)39(50)45-29-19-22-31(42)34(25-29)46-36-26-37(49)48(47-36)38-32(43)23-28(41)24-33(38)44/h17-25,35H,5-16,26H2,1-4H3,(H,45,50)(H,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50Cl4N4O3
Molecular Weight 774.26
AlogP 13.31
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 86.52
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 67178-60-3
NORMAN SUSDAT
CONTENTS