1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methyl)thiourea

• Catalog: OFC851477195
• CAS: 851477-19-5
• Category: Fluorinated Quinolines
• Synonyms: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(R)-4-quinolinyl(5-ethenyl-1-azabicyclo[2.2.2]octane-2-yl)methyl]thiourea
• Purity: 97% mix TBC as stabilizer
• MDL Number: MFCD23704929

• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea
• InChI: InChI=1S/C28H26F6N4S/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16?,17?,24?,25-/m1/s1
• InChI Key: IIQBCCXHYIEQTC-SPBIILDVSA-N
• Isomeric SMILES: C=CC1CN2CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

• Molecular Formula: C28H26F6N4S
• Molecular Weight: 564.59
• Storage: Inert atmosphere, 2-8 °C

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 564.17823699 g/mol
• Monoisotopic Mass: 564.17823699 g/mol
• Topological Polar Surface Area: 72.3Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 859