| CAS Number | 154563-54-9 |
| Catalog Number | AG01ENM9(AGN-PC-0Q6PTF) |
| Chemical Name | N-[3,5-Bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxamide |
| IUPAC Name | N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide |
| InChI | InChI=1S/C14H5ClF9N3O/c15-11-25-4-8(9(27-11)14(22,23)24)10(28)26-7-2-5(12(16,17)18)1-6(3-7)13(19,20)21/h1-4H,(H,26,28) |
| InChI Key | GHMKQBWHPQMXSH-UHFFFAOYSA-N |
| MDL Number | MFCD00953421 |
| Molecular Formula | C14H5ClF9N3O |
| Molecular Weight | 437.6476 |
| SMILES | C(C1=CN=C(Cl)N=C1C(F)(F)F)(=O)NC1C=C(C(F)(F)F)C=C(C(F)(F)F)C=1 |
| Synonyms | SP 100030,
SP-100030,
SP100030,
CHEMBL336546,
154563-54-9,
N-[3,5-Bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxamide,
SCHEMBL458841,
sp100030,
BDBM50062648,
ZINC14299868,
AKOS025142082,
NCGC00387265-01,
SP 100030,
SP-100030,
2-Chloro-4-trifluoromethyl-pyrimidine-5-carboxylic acid (3,5-bis-trifluoromethyl-phenyl)-amide,
GHMKQBWHPQMXSH-UHFFFAOYSA-N,
CID9910975,
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide,
|
| Complexity | 544 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 436.998g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 437.65g/mol |
| Monoisotopic Mass | 436.998g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number