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RB394

CAT: 0607-C5671-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-C5671-10Size:10 mg
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Description
dual modulator of soluble epoxide hydrolase (sEH) and PPARγ
CAS Number
1830320-32-5
Product Name Alternative
α-ethyl-4-[[[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]amino]carbonyl]-benzenepropanoic acid
Field of Research
Metabolism PPAR
Purity
0.98
Form
A crystalline solid
Solubility
≤5mg/ml in ethanol;33mg/ml in DMSO;25mg/ml in dimethyl formamide
Smiles
COC1=CC(C(F)(F)F)=C(CNC(C2=CC=C(CC(C(O)=O)CC)C=C2)=O)C=C1
Molecular Formula
C21H22F3NO4
Molecular Weight
409.4
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

2-[[4-[[4-Methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CAS Number1830320-32-5
PubChem CID127042148
IUPAC Name2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
Molecular FormulaC21H22F3NO4
Molecular Weight409.4
XLogP4.2
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity547
SMILES
CCC(CC1=CC=C(C=C1)C(=O)NCC2=C(C=C(C=C2)OC)C(F)(F)F)C(=O)O
InChI
InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKey
VPAHYLNIDWFBPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[4-[[4-Methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CAS: 1830320-32-5
CID: 127042148
Formula: C21H22F3NO4
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass409.15009267
Monoisotopic Mass409.15009267
Topological Polar Surface Area75.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity547
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-118397-01RB394

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