2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Phenylimidazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Imidazoles

Calculated Property

kind Value Source
logP 2.62 ALOGPS
logS -3.6 ALOGPS
Water Solubility 1.16e-01 g/l ALOGPS
logP 2.49 ChemAxon
IUPAC Name 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol ChemAxon
Traditional IUPAC Name 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol ChemAxon
Molecular Weight 423.409 ChemAxon
Monoisotopic Weight 423.086446698 ChemAxon
SMILES OC(O)(C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1)C(F)(F)F ChemAxon
Molecular Formula C19H16F3N3O3S ChemAxon
InChI InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2 ChemAxon
InChIKey InChIKey=OFBFUNBBOQCNFX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 78.59 ChemAxon
Refractivity 99.84 ChemAxon
Polarizability 40.36 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 7.11 ChemAxon
pKa (strongest basic) 5.68 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Histone deacetylase 4 : in Human