MolName : (E)-3-[3-(trifluoromethoxy)phenyl]-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C21H18N2O4F6 |
Smiles : O=C(/C=C/c1cccc(OC(F)(F)F)c1)N1CC(COc2ncc(C(F)(F)F)cc2)OCC1 |
InChI : InChI=1S/C21H18F6N2O4/c22-20(23,24)15-5-6-18(28-11-15)32-13-17-12-29(8-9-31-17)19(30)7-4-14-2-1-3-16(10-14)33-21(25,26)27/h1-7,10-11,17H,8-9,12-13H2/t17-/m1/s1 |
InChIK : DAYJPWWXIHPNOD-QGZVFWFLSA-N |
TotalMolweight : 476.372 |
Molweight : 476.372 |
MonoisotopicMass : 476.117076 |
CLogP : 4.3043 |
CLogS : -4.555 |
H Acceptors : 6 |
TotalSurfaceArea : 329.29 |
Relative PSA : 0.1748 |
PolarSurfaceArea : 60.89 |
Druglikeness : -7.7217 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.60606 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |