(3S,4R)-2-oxo-4-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyrrolidine-3-carboxamide
Formula:C23H18N3O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(3S,4R)-2-oxo-4-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyrrolidine-3-carboxamide is a drug-like molecule.
| MolName | (3S,4R)-2-oxo-4-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyrrolidine-3-carboxamide |
| MolecularFormula | C23H18N3O3F3 |
| Smiles | O=C([C@@H]([C@@H](CN1)c2ccccc2)C1=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 |
| InChI | InChI=1S/C23H18F3N3O3/c24-23(25,26)16-8-4-7-15(11-16)19-10-9-17(32-19)12-28-29-22(31)20-18(13-27-21(20)30)14-5-2-1-3-6-14/h1-12,18,20H,13H2,(H,27,30)(H,29,31)/t18-,20-/m0/s1 |
| InChIK | LRBJQSJGVOTHNQ-ICSRJNTNSA-N |
| TotalMolweight | 441.408 |
| Molweight | 441.408 |
| MonoisotopicMass | 441.130026 |
| CLogP | 4.4178 |
| CLogS | -6.035 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 320.37 |
| Relative PSA | 0.23292 |
| PolarSurfaceArea | 83.7 |
| Druglikeness | 1.5271 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - (3S,4R)-2-oxo-4-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyrrolidine-3-carboxamide | 2 - (3S,4R)-2-oxo-4-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyrrolidine-3-carboxamide
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