VQ7

6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one

Created: 2016-02-25
Last modified:  2016-06-15

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count60
Aromatic Bond Count12
2D diagram of VQ7
Toggle HydrogenToggle Labels

Chemical Component Summary

Name6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one
Systematic Name (OpenEye OEToolkits)6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one
FormulaC23 H19 Cl F5 N3 O5 S
Molecular Weight579.924
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4
SMILESOpenEye OEToolkits2.0.4CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c(c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4
Canonical SMILESCACTVS3.385 CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4
Canonical SMILESOpenEye OEToolkits2.0.4 CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c(c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4
InChIInChI1.03 InChI=1S/C23H19ClF5N3O5S/c1-31-20(32-4-6-38(34,35)7-5-32)11-19(30-22(31)33)36-12-13-8-17(25)21(18(26)9-13)37-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
InChIKeyInChI1.03 FLCSHCSBIFPQJJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3792924
PubChem 121005813
ChEMBL CHEMBL3792924