(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C22H11N2O2ClF6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C22H11N2O2ClF6 |
| Smiles | N#C/C(/C(Nc1cc(C(F)(F)F)ccc1)=O)=C\c1ccc(-c(cc(C(F)(F)F)cc2)c2Cl)o1 |
| InChI | InChI=1S/C22H11ClF6N2O2/c23-18-6-4-14(22(27,28)29)10-17(18)19-7-5-16(33-19)8-12(11-30)20(32)31-15-3-1-2-13(9-15)21(24,25)26/h1-10H,(H,31,32) |
| InChIK | COHFKUXBUOZFRT-UHFFFAOYSA-N |
| TotalMolweight | 484.782 |
| Molweight | 484.782 |
| MonoisotopicMass | 484.041323 |
| CLogP | 6.2298 |
| CLogS | -7.522 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 332.44 |
| Relative PSA | 0.15693 |
| PolarSurfaceArea | 66.03 |
| Druglikeness | -7.8933 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
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