1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Aminoquinolines and derivatives

Organic compounds

Organoheterocyclic compounds

Quinolines and derivatives

Aminoquinolines and derivatives

Calculated Property

kind Value Source
logP 3.64 ALOGPS
logS -5 ALOGPS
Water Solubility 4.22e-03 g/l ALOGPS
logP 3.18 ChemAxon
IUPAC Name 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol ChemAxon
Traditional IUPAC Name 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol ChemAxon
Molecular Weight 426.428 ChemAxon
Monoisotopic Weight 426.10251134 ChemAxon
SMILES CC1=C(CSCC2=CC(=CC=C2)C(O)(O)C(F)(F)F)C(N)=C2C(F)=CC=CC2=N1 ChemAxon
Molecular Formula C20H18F4N2O2S ChemAxon
InChI InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26) ChemAxon
InChIKey InChIKey=GPBGHVRNVGXPNM-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 79.37 ChemAxon
Refractivity 105.05 ChemAxon
Polarizability 40.02 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 7.59 ChemAxon
pKa (strongest basic) 8.42 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Acetylcholinesterase : in Human