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CAS 265989-41-1

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1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[2-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-

Description:
1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[2-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- is a complex organic compound characterized by its multi-functional structure, which includes a dioxane ring, an acetic acid moiety, and various aromatic and aliphatic substituents. This compound exhibits properties typical of esters, such as being relatively hydrophobic due to its large aromatic groups, which may influence its solubility in organic solvents. The presence of fluorine and deuterium (in the phenyl-d5 group) suggests potential applications in medicinal chemistry and tracer studies. The stereochemistry indicated by the (4R,6R) designation implies specific spatial arrangements that can affect biological activity and reactivity. Overall, this compound's intricate structure may contribute to unique pharmacological properties, making it of interest in drug development and chemical research.
Formula:C47H48D5FN2O6
InChI:InChI=1/C47H53FN2O6/c1-31(2)43-42(45(52)49-38-20-14-15-21-39(38)53-30-32-16-10-8-11-17-32)41(33-18-12-9-13-19-33)44(34-22-24-35(48)25-23-34)50(43)27-26-36-28-37(55-47(6,7)54-36)29-40(51)56-46(3,4)5/h8-25,31,36-37H,26-30H2,1-7H3,(H,49,52)/t36-,37-/m1/s1/i9D,12D,13D,18D,19D
InChI key:InChIKey=VSSGOSXIVDYLJF-OIEQPYKMSA-N
SMILES:C(NC1=C(OCC2=CC=CC=C2)C=CC=C1)(=O)C=3C(=C(N(CC[C@@H]4C[C@H](CC(OC(C)(C)C)=O)OC(C)(C)O4)C3C(C)C)C5=CC=C(F)C=C5)C6=C(C(=C(C(=C6[2H])[2H])[2H])[2H])[2H]
Synonyms:
  • 1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[2-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
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