(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-cyanophenyl)prop-2-enamide
Formula:C18H9N3OClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-cyanophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-cyanophenyl)prop-2-enamide |
| MolecularFormula | C18H9N3OClF3 |
| Smiles | N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c(cc1)ccc1C#N |
| InChI | InChI=1S/C18H9ClF3N3O/c19-15-6-5-14(18(20,21)22)8-16(15)25-17(26)13(10-24)7-11-1-3-12(9-23)4-2-11/h1-8H,(H,25,26) |
| InChIK | QJBHNKAIFYUGSS-UHFFFAOYSA-N |
| TotalMolweight | 375.736 |
| Molweight | 375.736 |
| MonoisotopicMass | 375.038623 |
| CLogP | 4.2782 |
| CLogS | -6.057 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 275.24 |
| Relative PSA | 0.18755 |
| PolarSurfaceArea | 76.68 |
| Druglikeness | -8.8915 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-cyanophenyl)prop-2-enamide | 2 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-cyanophenyl)prop-2-enamide
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