(3S)-1-(4-bromophenyl)-5-oxo-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrrolidine-3-carboxamide
Formula:C19H15N3O2BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-1-(4-bromophenyl)-5-oxo-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrrolidine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-1-(4-bromophenyl)-5-oxo-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrrolidine-3-carboxamide |
| MolecularFormula | C19H15N3O2BrF3 |
| Smiles | O=C([C@@H](CC1=O)CN1c(cc1)ccc1Br)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C19H15BrF3N3O2/c20-14-5-7-15(8-6-14)26-11-13(9-17(26)27)18(28)25-24-10-12-3-1-2-4-16(12)19(21,22)23/h1-8,10,13H,9,11H2,(H,25,28)/t13-/m1/s1 |
| InChIK | AHFPXOAMIVAYBQ-CYBMUJFWSA-N |
| TotalMolweight | 454.245 |
| Molweight | 454.245 |
| MonoisotopicMass | 453.029972 |
| CLogP | 4.2078 |
| CLogS | -5.659 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 289.65 |
| Relative PSA | 0.1816 |
| PolarSurfaceArea | 61.77 |
| Druglikeness | -1.4335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-1-(4-bromophenyl)-5-oxo-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrrolidine-3-carboxamide | 2 - (3S)-1-(4-bromophenyl)-5-oxo-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrrolidine-3-carboxamide
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