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CS-W001157 4
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N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea

  • CAS No. 1069114-13-1

  • Cat. No. CS-0092881
  • Molecule weight647.65
  • Purity≥97%
  • MDL No.None

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

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea|CS-0092881

Structure of 1069114-13-1

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General Information

  • CAS No. 1069114-13-1
  • Cat. No. CS-0092881
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C, protect from light, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₃₇H₃₁F₆N₃O
  • Molecular Weight 647.65
  • Synonym(s) None
  • SMILES O=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H]2[C@H](CCCC2)N(C3)CC4=CC=C5C(C=CC=C5)=C4C6=C3C=CC7=C6C=CC=C7

Description

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea features a sterically encumbered urea core flanked by electron-deficient aryl and polycyclic heteroaryl moieties. This configuration enables robust target engagement in kinase inhibition studies, offering enhanced binding affinity and metabolic stability under physiological conditions.

Application

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea serves as a versatile building block in medicinal chemistry, enabling the construction of complex heterocyclic scaffolds through standard urea coupling protocols. Its trifluoromethylated aryl group enhances metabolic stability and lipophilicity, while the rigid dinaphthazepine core provides defined spatial orientation for target engagement. The molecule exhibits excellent bench stability and facilitates purification via standard chromatographic methods, making it well-suited for iterative synthesis campaigns in API development.

Safety Information

Download SDS
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 : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   44.37
  • LogP   10.1461
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   3

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