N-phenyl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
Formula:C15H15N2O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-phenyl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is a drug-like molecule.
| MolName | N-phenyl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide |
| MolecularFormula | C15H15N2O2F3 |
| Smiles | O=C(C(CCC1)N1/C=C/C(C(F)(F)F)=O)Nc1ccccc1 |
| InChI | InChI=1S/C15H15F3N2O2/c16-15(17,18)13(21)8-10-20-9-4-7-12(20)14(22)19-11-5-2-1-3-6-11/h1-3,5-6,8,10,12H,4,7,9H2,(H,19,22)/t12-/m0/s1 |
| InChIK | PZYGEJKLJAIPRZ-LBPRGKRZSA-N |
| TotalMolweight | 312.29 |
| Molweight | 312.29 |
| MonoisotopicMass | 312.108562 |
| CLogP | 1.8662 |
| CLogS | -3.301 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 226.76 |
| Relative PSA | 0.1812 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | -27.011 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - N-phenyl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide | 2 - N-phenyl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
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