(E)-3-phenyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]prop-2-enamide
Formula:C18H13N2OCl4F3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]prop-2-enamide |
| MolecularFormula | C18H13N2OCl4F3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)Nc(cc(C(F)(F)F)cc1)c1Cl |
| InChI | InChI=1S/C18H13Cl4F3N2O/c19-13-8-7-12(18(23,24)25)10-14(13)26-16(17(20,21)22)27-15(28)9-6-11-4-2-1-3-5-11/h1-10,16,26H,(H,27,28)/t16-/m1/s1 |
| InChIK | BLJUSFWIFCEPKR-MRXNPFEDSA-N |
| TotalMolweight | 472.12 |
| Molweight | 472.12 |
| MonoisotopicMass | 469.973405 |
| CLogP | 5.6874 |
| CLogS | -6.319 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 314.24 |
| Relative PSA | 0.11443 |
| PolarSurfaceArea | 41.13 |
| Druglikeness | -7.1126 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]prop-2-enamide
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