4-[4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]butanenitrile
Formula:C17H14N3O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]butanenitrile is a drug-like molecule.
| MolName | 4-[4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]butanenitrile |
| MolecularFormula | C17H14N3O2F3 |
| Smiles | N#CCCCOc1ccc(/C=C/C(C=C(C(F)(F)F)N2)=NC2=O)cc1 |
| InChI | InChI=1S/C17H14F3N3O2/c18-17(19,20)15-11-13(22-16(24)23-15)6-3-12-4-7-14(8-5-12)25-10-2-1-9-21/h3-8,11H,1-2,10H2,(H,22,23,24) |
| InChIK | LJCWQBSLBAYIEV-UHFFFAOYSA-N |
| TotalMolweight | 349.311 |
| Molweight | 349.311 |
| MonoisotopicMass | 349.103811 |
| CLogP | 3.3169 |
| CLogS | -5.305 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 265.6 |
| Relative PSA | 0.22428 |
| PolarSurfaceArea | 74.48 |
| Druglikeness | -19.212 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]butanenitrile | 2 - 4-[4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]butanenitrile
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