2D structurePubChem CID 137137144
Chemical identity
Fosaprepitant Impurity T
CAS not listed · C23H22F7N4O6P
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-34559 |
|---|---|
| PubChem CID | 137137144 |
| Name | Fosaprepitant Impurity T |
| CAS RN | Not listed |
| Molecular formula | C23H22F7N4O6P |
| Molecular weight | 614.4 g/mol |
| IUPAC name | [3-[[(2S,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-KNMUDHKVSA-N |
02Structure identifiers
2D structurePubChem CID 137137144
Structure facts for this exact identity.
| Molecular formula | C23H22F7N4O6P |
|---|---|
| InChIKey | BARDROPHSZEBKC-KNMUDHKVSA-N |
| Ring count | 4 |
| Defined stereocentres | 3 |
| Unassigned stereocentres | 0 |
| 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 | InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m0/s1 |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.
Defined stereocentres32D structure
Unassigned stereocentres02D structure
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.
04India status for this compound
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NOT FOUND IN REVIEWED ENTRIES | No CAS number is available for an exact comparison. Generic and analogue entries were not evaluated. |
|---|---|---|
| SCOMET | NOT FOUND IN REVIEWED CAS ENTRIES | No CAS number is available for an exact comparison. Generic and analogue entries were not evaluated. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · source version 1985-09-16
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · source version 2026-03-11
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · source version 2024-09-02
05Names and relationships
Associated parent compound
No parent compound is listed.
Other names
No synonyms are listed.
06Documented history
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No dated history available
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
07Sources
- S01PubChem compound record, CID 137137144
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.