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

Name: 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
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CAS No. 1069114-13-1
Cat. No. CS-0092881
Purity≥97%
MDL No.None

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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|CS-0092881

Structure of 1069114-13-1

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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.

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

Computational Chemistry Data

TPSA 44.37
LogP 10.1461
H_Acceptors 2
H_Donors 2
Rotatable_Bonds 3

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

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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

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