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CS-W001157 4
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3-[[3,5-Bis(trifluoroMethyl)phenyl]aMino]-4-[[(8a,9S)-6'-Methoxycinchonan-9-yl]amino]-3-Cyclobutene-1,2-dione

  • CAS No. 1256245-84-7

  • Cat. No. CS-0051570
  • Purity≥97%
  • MDL No.MFCD30802180

*For research and further manufacturing use only, not for direct human use.

3-[[3,5-Bis(trifluoroMethyl)phenyl]aMino]-4-[[(8a,9S)-6'-Methoxycinchonan-9-yl]amino]-3-Cyclobutene-1,2-dione|CS-0051570

Structure of 1256245-84-7

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General Information

  • CAS No. 1256245-84-7
  • Cat. No. CS-0051570
  • Purity ≥97%
  • MDL No. MFCD30802180
  • Storage 4°C, protect from light, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₃₂H₂₈F₆N₄O₃
  • Molecular Weight 630.58
  • Synonym(s) 9S)-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1
  • SMILES C=C[C@H]1[C@@]2([H])CC[N@@](C1)[C@@]([C@@H](NC(C3=O)=C(NC4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C3=O)C5=C(C=C(OC)C=C6)C6=NC=C5)([H])C2

Description

This cyclobutenedione features a trifluoromethylated aryl amine and a methoxycinchonan amino moiety, combining electron-deficient character with stereochemically defined heterocyclic architecture. The structure integrates a rigid, functionalized scaffold suitable for targeted molecular design in medicinal chemistry applications.

Application

3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(8a,9S)-6'-Methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione serves as a versatile scaffold for medicinal chemistry campaigns, leveraging the electron-deficient cyclobutenedione core for conjugate addition reactions. The trifluoromethyl aryl amine and cinchona-derived tertiary amine enable orthogonal functionalization, while the methoxy-substituted quinoline framework supports hydrogen bonding and solubility modulation. Bench-stable and amenable to purification by standard chromatographic methods, it facilitates rapid access to complex heterocyclic architectures in API lead optimization.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P280-P302+P352

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Computational Chemistry Data

  • TPSA   83.56
  • LogP   6.6702
  • H_Acceptors   7
  • H_Donors   2
  • Rotatable_Bonds   8

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