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Taranabant racemate

CAT: 0931-T13081Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T13081Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
701977-00-6
Target
Cannabinoid Receptor
Related Pathways
GPCR/G Protein
Bioactivity
Taranabant racemate is an antagonist and/or inverse agonist of the Cannabinoid-1 (CB1) receptor.
Smiles
CC(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)C(Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Molecular Formula
C27H25ClF3N3O2
Molecular Weight
515.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Taranabant ((1R,2R)stereoisomer)
CAS Number701977-00-6
PubChem CID92979965
IUPAC NameN-[(2R,3R)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
Molecular FormulaC27H25ClF3N3O2
Molecular Weight516.0
XLogP6.5
Topological Polar Surface Area75
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity776
SMILES
C[C@H]([C@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1
InChIKey
QLYKJCMUNUWAGO-HXOBKFHXSA-N
Chemical Structure
2D Structure
2D structure of Taranabant ((1R,2R)stereoisomer)
CAS: 701977-00-6
CID: 92979965
Formula: C27H25ClF3N3O2
MW: 516.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.0
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass515.1587392
Monoisotopic Mass515.1587392
Topological Polar Surface Area75 Ų
Heavy Atom Count36
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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