(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
Formula:C29H19N3OClF3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enamide |
| MolecularFormula | C29H19N3OClF3 |
| Smiles | N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C29H19ClF3N3O/c30-26-16-13-22(29(31,32)33)18-27(26)35-28(37)21(19-34)17-20-11-14-25(15-12-20)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18H,(H,35,37) |
| InChIK | PXLNSGDSFPDNSF-UHFFFAOYSA-N |
| TotalMolweight | 517.937 |
| Molweight | 517.937 |
| MonoisotopicMass | 517.116873 |
| CLogP | 7.037 |
| CLogS | -9.46 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 383.35 |
| Relative PSA | 0.10854 |
| PolarSurfaceArea | 56.13 |
| Druglikeness | -8.2218 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 12 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enamide | 2 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
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