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CAS 1890114-11-0

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1,1′-Bis(1,1-dimethylethyl) (2S,2′S)-2,2′-[[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis[1-pyrrolidinecarboxylate]

Description:
The chemical substance known as 1,1′-Bis(1,1-dimethylethyl) (2S,2′S)-2,2′-[[[2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis[1-pyrrolidinecarboxylate] is a complex organic compound characterized by its intricate molecular structure, which includes multiple functional groups and stereocenters. This compound features a bis(1,1-dimethylethyl) moiety, indicating the presence of bulky tert-butyl groups that can influence its steric properties and solubility. The presence of fluorine atoms suggests potential applications in pharmaceuticals or agrochemicals, as fluorinated compounds often exhibit enhanced biological activity or stability. The compound's structure includes piperidine and benzimidazole rings, which are common in medicinal chemistry, indicating potential bioactivity. Its stereochemistry, denoted by the (2S,2′S) and (2R,5R) configurations, implies specific spatial arrangements that can significantly affect its interactions with biological targets. Overall, this compound's unique characteristics make it a subject of interest for further research and potential applications in various fields.
Formula:C53H59F5N8O4
InChI:InChI=1S/C53H59F5N8O4/c1-52(2,3)69-50(67)64-19-7-9-45(64)48-59-39-25-33(35(55)27-41(39)61-48)43-15-16-44(34-26-40-42(28-36(34)56)62-49(60-40)46-10-8-20-65(46)51(68)70-53(4,5)6)66(43)32-23-37(57)47(38(58)24-32)63-21-17-30(18-22-63)29-11-13-31(54)14-12-29/h11-14,23-28,30,43-46H,7-10,15-22H2,1-6H3,(H,59,61)(H,60,62)/t43-,44-,45+,46+/m1/s1
InChI key:InChIKey=XPFFHMRTDUQKDT-NLBJKKAISA-N
SMILES:FC1=C([C@@H]2N([C@H](CC2)C=3C=C4C(=CC3F)N=C(N4)[C@H]5N(C(OC(C)(C)C)=O)CCC5)C6=CC(F)=C(C(F)=C6)N7CCC(CC7)C8=CC=C(F)C=C8)C=C9C(=C1)N=C(N9)[C@H]%10N(C(OC(C)(C)C)=O)CCC%10
Synonyms:
  • (2S,2'S)-2,2'-[[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis-1-pyrrolidinecarboxylic acid 1,1'-bis(1,1-dimethylethyl) ester
  • 1-Pyrrolidinecarboxylic acid, 2,2′-[[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis-, 1,1′-bis(1,1-dimethylethyl) ester, (2S,2′S)-
  • 1,1′-Bis(1,1-dimethylethyl) (2S,2′S)-2,2′-[[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis[1-pyrrolidinecarboxylate]
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