TPPU - ≥98%(HPLC) , CAS No.1222780-33-7

CAS: 1222780-33-7 Cat. No.: T287865 Molecular Weight: 359.34 EC Number: 802-607-3 PubChem CID: 44142782

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[1-(1-Oxopropyl)-4-piperidinyl]-N'-[4-(trifluoromethoxy)phenyl]urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[1-(1-Oxopropyl)-4-piperidinyl]-N'-[4-(trifluoromethoxy)phenyl]urea

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent soluble epoxide hydrolase (sEH) inhibitor (IC50values are 1.1 and 2.1 nM for murine and human receptor, respectively). Inhibits MAPK and NF-κB signaling, as well as reducing ER stress and cell death in models of pancreatitis. Exhibits antidepressan

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F
• IUPAC Name: 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
• InChIKey: AAJMQTLFRTZCJK-UHFFFAOYSA-N
• INCHI: 1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)
• Isomeric SMILES: CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F
• WGK Germany: 3
• PubChem CID: 44142782
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 359.34

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: N-acylpiperidines Phenoxy compounds Phenol ethers Tertiary carboxylic acid amides Ureas Trihalomethanes Tertiary amines Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - N-acyl-piperidine - Phenoxy compound - Phenol ether - Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Trihalomethane - Tertiary amine - Urea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Organic oxide - Alkyl fluoride - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Amine - 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)

EPHX2 Tchem Bifunctional epoxide hydrolase 2 (6 Activities)

Discover Target: EPHX2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Huh-7 (12904 Activities)

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

HepG2 (196354 Activities)

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

HUVEC (11049 Activities)

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

CYP2J2 Tchem Cytochrome P450 2J2 (258 Activities)

Discover Target: CYP2J2

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Ephx2 Epoxide hydrolase 2 (342 Activities)

Discover Target: Ephx2

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

Plasma (328 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 35.93, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 17.97, Max Conc. mM: 50
• Molecular Weight: 359.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 359.146 Da
• Monoisotopic Mass: 359.146 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 457.000
• 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