(E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
Molecular Formula : C23H21N4O4F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one is a drug-like molecule.
MolName : (E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one |
MolecularFormula : C23H21N4O4F3 |
Smiles : O=C(/C=C/c1cccc(OC(F)(F)F)c1)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1 |
InChI : InChI=1S/C23H21F3N4O4/c24-23(25,26)34-20-3-1-2-17(12-20)4-9-22(31)29-10-11-32-21(13-29)14-33-19-7-5-18(6-8-19)30-16-27-15-28-30/h1-9,12,15-16,21H,10-11,13-14H2/t21-/m1/s1 |
InChIK : HSOUFXFBEBNESC-OAQYLSRUSA-N |
TotalMolweight : 474.438 |
Molweight : 474.438 |
MonoisotopicMass : 474.15149 |
CLogP : 3.1506 |
CLogS : -4.159 |
H Acceptors : 8 |
TotalSurfaceArea : 347.55 |
Relative PSA : 0.21695 |
PolarSurfaceArea : 78.71 |
Druglikeness : -3.2345 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61765 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 3 |
StereoCon : racemate |
1 - (E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
2 - (E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |