2D structurePubChem CID 137138796
Identiteta
Fosaprepitant Impurity 4
Ni navedeno · C23H22F7N4O6P
01Identiteta
| Lazychem ID | LC-34558 |
|---|---|
| CAS RN | Ni navedeno |
| PubChem CID | 137138796 |
| Molecular formula | C23H22F7N4O6P |
| Molecular weight | 614.4 g/mol |
| IUPAC name | [3-[[(2R,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid |
| InChIKey | BARDROPHSZEBKC-NXXCRTJYSA-N |
02Struktura in stereokemija
2D structurePubChem CID 137138796
The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.
| Defined stereocentres | 3 |
|---|---|
| Ring count | 4 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F |
|---|---|
| InChI | Ni navedeno |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction
Published same-connectivity configurations
4 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Status v Indiji
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Imena in povezave
API in matično zdravilo
Ni navedeno
Imena in povezave
06Viri
- S01PubChem CID 137138796
Structure and machine-readable chemical identifiers.