N-(1,3-thiazol-2-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
Formula:C12H12N3O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(1,3-thiazol-2-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is a drug-like molecule.
| MolName | N-(1,3-thiazol-2-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide |
| MolecularFormula | C12H12N3O2F3S |
| Smiles | O=C(C(CCC1)N1/C=C/C(C(F)(F)F)=O)Nc1nccs1 |
| InChI | InChI=1S/C12H12F3N3O2S/c13-12(14,15)9(19)3-6-18-5-1-2-8(18)10(20)17-11-16-4-7-21-11/h3-4,6-8H,1-2,5H2,(H,16,17,20)/t8-/m0/s1 |
| InChIK | HCBKRDDSWQVHIM-QMMMGPOBSA-N |
| TotalMolweight | 319.306 |
| Molweight | 319.306 |
| MonoisotopicMass | 319.060231 |
| CLogP | 1.4915 |
| CLogS | -3.034 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 221.46 |
| Relative PSA | 0.32701 |
| PolarSurfaceArea | 90.54 |
| Druglikeness | -26.433 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - N-(1,3-thiazol-2-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide | 2 - N-(1,3-thiazol-2-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
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