(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
Formula:C21H18N3O3F3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione |
| MolecularFormula | C21H18N3O3F3 |
| Smiles | O=C(/C(/C1=O)=C\c(cc2)ccc2N2CCOCC2)NN1c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C21H18F3N3O3/c22-21(23,24)15-2-1-3-17(13-15)27-20(29)18(19(28)25-27)12-14-4-6-16(7-5-14)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H,25,28) |
| InChIK | HZQIQKXLEVELLW-UHFFFAOYSA-N |
| TotalMolweight | 417.386 |
| Molweight | 417.386 |
| MonoisotopicMass | 417.130026 |
| CLogP | 1.8609 |
| CLogS | -3.771 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 292.79 |
| Relative PSA | 0.18662 |
| PolarSurfaceArea | 61.88 |
| Druglikeness | -2.5502 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione | 2 - (4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
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