| CAS Number | 260980-89-0 |
| Catalog Number | AG00BICC(AGN-PC-0R1ZF9) |
| Chemical Name | PropanaMide,2-hydroxy-2-Methyl-N-[4-nitro-3-(trifluoroMethyl)phenyl]-3-[(2,2,2-trifluoroacetyl)aMino |
| EC Number | 444-070-4 |
| IUPAC Name | 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide |
| InChI | InChI=1S/C13H11F6N3O5/c1-11(25,5-20-10(24)13(17,18)19)9(23)21-6-2-3-8(22(26)27)7(4-6)12(14,15)16/h2-4,25H,5H2,1H3,(H,20,24)(H,21,23) |
| InChI Key | YCNCRLKXSLARFT-UHFFFAOYSA-N |
| MDL Number | MFCD30532579 |
| Molecular Formula | C13H11F6N3O5 |
| Molecular Weight | 403.2340 |
| SMILES | C(NC1=CC=C([N+]([O-])=O)C(C(F)(F)F)=C1)(=O)C(O)(C)CNC(C(F)(F)F)=O |
| Synonyms | Topilutamide,
260980-89-0,
Topilutamide [INN],
SCHEMBL2950382,
CHEMBL2107790,
CS-6603,
HY-19470,
(2RS)-2-Hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-3-((trifluoroacetyl)amino)propanamide,
N-[4-Nitro-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(trifluoroacetylamino)propanamide,
PropanaMide,2-hydroxy-2-Methyl-N-[4-nitro-3-(trifluoroMethyl)phenyl]-3-[(2,2,2-trifluoroacetyl)aMino,
UNII-A8EU2FXY13,
A8EU2FXY13,
CID9930988,
CID 9930988,
|
| Complexity | 591 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.237g/mol |
| Monoisotopic Mass | 403.06g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 124A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number