UC2288 - ≥98% , CAS No.1394011-91-6

CAS: 1394011-91-6 Cat. No.: U276386 Formula: C₂₀H₁₈ClF₆N₃O₂ Molecular Weight: 481.82 EC Number: 890-499-9 PubChem CID: 60196635

GRADE & PURITY ≥98%

Synonyms

1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-((1r,4r)-4-(5-(trifluoromethyl)pyridin-2-yloxy)cyclohexyl)urea

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Shipped at Room Temperature. Store at +4°C. Store In the Dark.

Specifications

Synonyms

1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-((1r,4r)-4-(5-(trifluoromethyl)pyridin-2-yloxy)cyclohexyl)urea

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Cell-permeable, phenylcyclohexyl-urea based compound that selectively downregulates the expression of p21, independent of p53 expression, at either transcription or post-transcriptional level.

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508811119
• Canonical Smiles: C1CC(CCC1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=NC=C(C=C3)C(F)(F)F
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(trifluoromethyl)pyridin-2-yl]oxycyclohexyl]urea
• InChIKey: ISPSOOYSNVVMMB-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClF6N3O2/c21-16-7-4-13(9-15(16)20(25,26)27)30-18(31)29-12-2-5-14(6-3-12)32-17-8-1-11(10-28-17)19(22,23)24/h1,4,7-10,12,14H,2-3,5-6H2,(H2,29,30,31)
• Isomeric SMILES: C1CC(CCC1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=NC=C(C=C3)C(F)(F)F
• PubChem CID: 60196635
• Molecular Weight: 481.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Trifluoromethylbenzenes Chlorobenzenes Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - N-phenylurea - Halobenzene - Chlorobenzene - Alkyl aryl ether - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Urea - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol to 100 mM and in DMSO to 100 mM
• Molecular Weight: 481.800 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 481.099 Da
• Monoisotopic Mass: 481.099 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 627.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1