(E)-N-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoprop-2-enamide
Formula:C16H8N3OCl2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-N-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoprop-2-enamide |
| MolecularFormula | C16H8N3OCl2F3 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1Cl)=O)=C\c(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C16H8Cl2F3N3O/c17-11-1-3-12(4-2-11)24-15(25)9(7-22)5-14-13(18)6-10(8-23-14)16(19,20)21/h1-6,8H,(H,24,25) |
| InChIK | IZUOMHIIOWDQHC-UHFFFAOYSA-N |
| TotalMolweight | 386.16 |
| Molweight | 386.16 |
| MonoisotopicMass | 384.99965 |
| CLogP | 4.1017 |
| CLogS | -5.249 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 267.71 |
| Relative PSA | 0.18315 |
| PolarSurfaceArea | 65.78 |
| Druglikeness | -8.8915 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-N-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoprop-2-enamide | 2 - (E)-N-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoprop-2-enamide
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