(E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]prop-2-enamide
Formula:C21H12N3O2ClF6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]prop-2-enamide |
| MolecularFormula | C21H12N3O2ClF6 |
| Smiles | O=C(/C=C/c(ncc(C(F)(F)F)c1)c1Cl)Nc(cc1)ccc1Oc1ncc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C21H12ClF6N3O2/c22-16-9-13(21(26,27)28)11-29-17(16)6-7-18(32)31-14-2-4-15(5-3-14)33-19-8-1-12(10-30-19)20(23,24)25/h1-11H,(H,31,32) |
| InChIK | ZSEJPRCCUGMXRA-UHFFFAOYSA-N |
| TotalMolweight | 487.786 |
| Molweight | 487.786 |
| MonoisotopicMass | 487.052222 |
| CLogP | 5.2381 |
| CLogS | -7.046 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 330.35 |
| Relative PSA | 0.17085 |
| PolarSurfaceArea | 64.11 |
| Druglikeness | -7.5629 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]prop-2-enamide | 2 - (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]prop-2-enamide
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