(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C28H17N2O2Cl2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C28H17N2O2Cl2F3 |
| Smiles | N#C/C(/C(Nc1cc(C(F)(F)F)ccc1)=O)=C\c(c1ccccc1cc1)c1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C28H17Cl2F3N2O2/c29-21-10-8-18(25(30)14-21)16-37-26-11-9-17-4-1-2-7-23(17)24(26)12-19(15-34)27(36)35-22-6-3-5-20(13-22)28(31,32)33/h1-14H,16H2,(H,35,36) |
| InChIK | JDAVNFYFLANBCU-UHFFFAOYSA-N |
| TotalMolweight | 541.355 |
| Molweight | 541.355 |
| MonoisotopicMass | 540.061916 |
| CLogP | 7.5911 |
| CLogS | -8.967 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 387.07 |
| Relative PSA | 0.12416 |
| PolarSurfaceArea | 62.12 |
| Druglikeness | -9.1028 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
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