(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C29H20N3OF3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C29H20N3OF3 |
| Smiles | N#C/C(/C(Nc1cccc(C(F)(F)F)c1)=O)=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C29H20F3N3O/c30-29(31,32)23-8-7-9-24(19-23)34-28(36)22(20-33)18-21-14-16-27(17-15-21)35(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-19H,(H,34,36) |
| InChIK | FLMSZYFIHAQFLZ-UHFFFAOYSA-N |
| TotalMolweight | 483.492 |
| Molweight | 483.492 |
| MonoisotopicMass | 483.155846 |
| CLogP | 6.431 |
| CLogS | -8.724 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 367.93 |
| Relative PSA | 0.11309 |
| PolarSurfaceArea | 56.13 |
| Druglikeness | -8.2717 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
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