3,4-Difluoro U-50488 Hydrochloride - CAS 1339332-99-8

Catalog:	BB063182
Product Name:	3,4-Difluoro U-50488 Hydrochloride
CAS:	1339332-99-8
Synonyms:	rel-3,4-Difluoro-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide Hydrochloride

Technical Data

IUPAC Name:	2-(3,4-difluorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamidehydrochloride
Description:	3,4-Difluoro U-50488 Hydrochloride is a derivative of (+/-)-U-50488 Hydrochloride(U850328). (+/-)-U-50488 Hydrochloride is a selective κ-opioid agonist and an analgesic agent (1,2). (+/-)-U-50488 Hydrochloride can be used to analyze structure- activity relationships of kappa opioid receptors.
Molecular Weight:	336.42 + 36.46
Molecular Formula:	C19H26F2N2O·HCl
Canonical SMILES:	CN(C1CCCCC1N2CCCC2)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,2-7,10-11,13H2,1H31H/t17-,18-/m1./s1
InChI Key:	FQKXIOODZICZNV-JAXOOIEVSA-N
References:	Von Voigtlander, P. et al. Prog. Neuropsychopharmacol. Biol. Psychiatry., 6, 467 (1982); Jones, D. et al. Biochem. Pharmacol., 80, 1478 (2010).

Complexity:	428
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	372.1779975
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	372.1779975
Rotatable Bond Count:	4
Topological Polar Surface Area:	23.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0