(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-naphthalen-1-ylprop-2-enamide
Formula:C21H12N2OClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-naphthalen-1-ylprop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-naphthalen-1-ylprop-2-enamide |
| MolecularFormula | C21H12N2OClF3 |
| Smiles | N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C21H12ClF3N2O/c22-18-9-8-16(21(23,24)25)11-19(18)27-20(28)15(12-26)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,(H,27,28) |
| InChIK | JYOWHSIPPYNDBT-UHFFFAOYSA-N |
| TotalMolweight | 400.786 |
| Molweight | 400.786 |
| MonoisotopicMass | 400.059024 |
| CLogP | 5.637 |
| CLogS | -6.89 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 288.13 |
| Relative PSA | 0.13209 |
| PolarSurfaceArea | 52.89 |
| Druglikeness | -8.8915 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-naphthalen-1-ylprop-2-enamide | 2 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-naphthalen-1-ylprop-2-enamide
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