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GW3965 HCl 2mg

CAT: 0628-A11204-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A11204-2Size:2 mg
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CAS Number
405911-17-3

Chemical Information

GW3965 hydrochloride

GW3965 hydrochloride is an organic molecular entity. It has a role as a liver X receptor agonist.

CAS Number405911-17-3
PubChem CID16078973
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid;hydrochloride
Molecular FormulaC33H32Cl2F3NO3
Molecular Weight618.5
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity753
SMILES
C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4.Cl
InChI
InChI=1S/C33H31ClF3NO3.ClH/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26;/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40);1H
InChIKey
NMPUWJFHNOUNQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GW3965 hydrochloride
CAS: 405911-17-3
CID: 16078973
Formula: C33H32Cl2F3NO3
MW: 618.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass617.1711338
Monoisotopic Mass617.1711338
Topological Polar Surface Area49.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity753
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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