N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
Formula:C22H21N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is a drug-like molecule.
| MolName | N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide |
| MolecularFormula | C22H21N4O4F3 |
| Smiles | O=C(COc1cccc(/C=N\NC(C(Nc2cccc(C(F)(F)F)c2)=O)=O)c1)N1CCCC1 |
| InChI | InChI=1S/C22H21F3N4O4/c23-22(24,25)16-6-4-7-17(12-16)27-20(31)21(32)28-26-13-15-5-3-8-18(11-15)33-14-19(30)29-9-1-2-10-29/h3-8,11-13H,1-2,9-10,14H2,(H,27,31)(H,28,32) |
| InChIK | ZGMKXUOYYABKSJ-UHFFFAOYSA-N |
| TotalMolweight | 462.427 |
| Molweight | 462.427 |
| MonoisotopicMass | 462.15149 |
| CLogP | 3.0634 |
| CLogS | -4.412 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 339.01 |
| Relative PSA | 0.25692 |
| PolarSurfaceArea | 100.1 |
| Druglikeness | -1.4963 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide | 2 - N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
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