N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
Formula:C26H21N4O6F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is not a drug-like molecule.
| MolName | N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide |
| MolecularFormula | C26H21N4O6F3 |
| Smiles | O=C(COc1c(/C=N\NC(C(NCc(cc2)cc3c2OCO3)=O)=O)cccc1)Nc1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C26H21F3N4O6/c27-26(28,29)18-5-3-6-19(11-18)32-23(34)14-37-20-7-2-1-4-17(20)13-31-33-25(36)24(35)30-12-16-8-9-21-22(10-16)39-15-38-21/h1-11,13H,12,14-15H2,(H,30,35)(H,32,34)(H,33,36) |
| InChIK | JQWGGMTWQIBQJR-UHFFFAOYSA-N |
| TotalMolweight | 542.469 |
| Molweight | 542.469 |
| MonoisotopicMass | 542.14132 |
| CLogP | 3.5354 |
| CLogS | -6.122 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 392.41 |
| Relative PSA | 0.29309 |
| PolarSurfaceArea | 127.35 |
| Druglikeness | -3.3545 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.58974 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide | 2 - N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
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