(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H16N2O3ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H16N2O3ClF |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@H](c1cc(F)ccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H16ClFN2O3/c24-17-8-6-15(7-9-17)21(28)19-20(16-4-1-5-18(25)11-16)27(23(30)22(19)29)13-14-3-2-10-26-12-14/h1-12,20,28H,13H2/t20-/m0/s1 |
| InChIK | CQIAXOFIJQJBDT-FQEVSTJZSA-N |
| TotalMolweight | 422.842 |
| Molweight | 422.842 |
| MonoisotopicMass | 422.083348 |
| CLogP | 3.0631 |
| CLogS | -3.726 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 301.14 |
| Relative PSA | 0.17832 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -0.7388 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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