rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide CAS 1285539-85-6
| CAS No. | 1285539-85-6 |
| Molecular Formula | C29H34F3N3O6 |
| Molecular Weight | 577.59 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Compared with other compounds in its class, the molecular weight of 577.59 g/mol gives rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide distinctive chromatographic separation conditions and mass-spectrometry parameter settings.
rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CAS 1285539-85-6) is a high-purity analytical reference standard with the molecular formula C29H34F3N3O6 and a molecular weight of 577.59 g/mol.
Structurally, rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (C29H34F3N3O6) contains a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 13.0, corresponding to approximately 13 ring(s) or double-bond equivalent(s). With a molecular weight of 577.59 g/mol, it falls into the moderately-high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C29H34F3N3O6 |
| Molecular Weight | 577.59 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 13.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1990 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 3 |
Recommended Standards
- INCB3344 (CAS 1262238-11-8)
- 0996AC 709018-37-1 C29H34F3N3O6 N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide (CAS 709018-37-1)
- Clazosentan (CAS 180384-56-9)
- (2S,3R,4R,5S,6R)-3-((4-methoxybenzylidene)amino)-6-((tosyloxy)methyl)tetrahydro-2H-pyran-2,4,5-triyl triacetate (CAS 6619-11-0)
- 2-[5-cyclopropyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]acetic acid (CAS 957487-30-8)
- 3-(Hydroxymethyl)-4-isopropyl-1-(4-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-5(4H)-one (CAS 1050441-89-8)
- 8-Prenylnaringenin (CAS 68682-02-0)
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- 5-(5,5-Dimethyl-1,3-dioxan-2-YL)-4'-methoxyvalerophenone (CAS 898786-53-3)
- Tert-butyl (S)-(6-oxa-2-azaspiro[3.4]Octan-8-yl)carbamate (CAS 2306254-97-5)
- 5-Iodo-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxylic acid (CAS 950857-36-0)
- Methyl {[2-(4,6-dimethoxypyrimidine-2-yl)-1-benzothien-3-yl]oxy}acetate (CAS 849924-94-3)
- 3-Iodo-5-nitrobenzenesulfonyl chloride (CAS 1261585-55-0)
- Peptide Impurity 26 (CAS 1350456-66-4)
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