N-quinolin-8-yl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
Formula:C18H16N3O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-quinolin-8-yl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is a drug-like molecule.
| MolName | N-quinolin-8-yl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide |
| MolecularFormula | C18H16N3O2F3 |
| Smiles | O=C(C(CCC1)N1/C=C/C(C(F)(F)F)=O)Nc1cccc2cccnc12 |
| InChI | InChI=1S/C18H16F3N3O2/c19-18(20,21)15(25)8-11-24-10-3-7-14(24)17(26)23-13-6-1-4-12-5-2-9-22-16(12)13/h1-2,4-6,8-9,11,14H,3,7,10H2,(H,23,26)/t14-/m0/s1 |
| InChIK | IGDWNIUDPRUUSB-AWEZNQCLSA-N |
| TotalMolweight | 363.338 |
| Molweight | 363.338 |
| MonoisotopicMass | 363.119461 |
| CLogP | 2.1822 |
| CLogS | -4.007 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 260.12 |
| Relative PSA | 0.20014 |
| PolarSurfaceArea | 62.3 |
| Druglikeness | -27.011 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - N-quinolin-8-yl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide | 2 - N-quinolin-8-yl-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
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