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3,4-Difluoro U-50488 (hydrochloride)

CAT: 0804-HY-139390-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-139390-01Size:1 mg
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Description
3,4-Difluoro U-50488 hydrochloride is a utopioid.
CAS Number
1339332-99-8
UNSPSC
12352005
Hazard Statement
H302+H312+H332
Target
Opioid Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
FC1=C(C=CC(CC(N([C@@H]2CCCC[C@H]2N3CCCC3)C)=O)=C1)F.Cl
Molecular Formula
C19H27ClF2N2O
Molecular Weight
372.88
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

trans-rel-3,4-difluoro-N-methyl-N-[(2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide, monohydrochloride
CAS Number1339332-99-8
PubChem CID156589007
IUPAC Name2-(3,4-difluorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
Molecular FormulaC19H27ClF2N2O
Molecular Weight372.9
Topological Polar Surface Area23.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity428
SMILES
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)F)F.Cl
InChI
InChI=1S/C19H26F2N2O.ClH/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H/t17-,18-;/m1./s1
InChIKey
FQKXIOODZICZNV-JAXOOIEVSA-N
Chemical Structure
2D Structure
2D structure of trans-rel-3,4-difluoro-N-methyl-N-[(2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide, monohydrochloride
CAS: 1339332-99-8
CID: 156589007
Formula: C19H27ClF2N2O
MW: 372.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass372.1779975
Monoisotopic Mass372.1779975
Topological Polar Surface Area23.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity428
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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