| CAS Number | 1242137-16-1 |
| Catalog Number | AG009CDT(AGN-PC-0WCX2B) |
| Chemical Name | N-desmethyl Enzalutamide |
| IUPAC Name | 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide |
| InChI | InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29) |
| InChI Key | JSFOGZGIBIQRPU-UHFFFAOYSA-N |
| MDL Number | MFCD24386671 |
| Molecular Formula | C20H14F4N4O2S |
| Molecular Weight | 450.4094 |
| SMILES | S=C(N1C2=CC(F)=C(C(N)=O)C=C2)N(C3=CC=C(C(C(F)(F)F)=C3)C#N)C(C(C)1C)=O |
| Synonyms | N-desmethyl enzalutamide,
1242137-16-1,
N-desmethylenzalutamide,
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzamide,
4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzamide,
Enzalutamide metabolite,
SCHEMBL189635,
CHEBI:68538,
JSFOGZGIBIQRPU-UHFFFAOYSA-N,
HY-70002A,
ZINC87529979,
CS-2992,
NCGC00390632-01,
(non-Isotopelabelled)N-Desmethyl Enzalutamide-d6,
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide,
CS-T-51394,
A13964,
|
| Complexity | 824 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 450.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 450.412g/mol |
| Monoisotopic Mass | 450.077g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 123A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number