(E)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
Formula:C20H18N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one |
| MolecularFormula | C20H18N3O3F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N(CC1)CCN1C(/C=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C20H18F3N3O3/c21-20(22,23)16-7-8-17(18(14-16)26(28)29)24-10-12-25(13-11-24)19(27)9-6-15-4-2-1-3-5-15/h1-9,14H,10-13H2 |
| InChIK | AVPVANVJTWNLPH-UHFFFAOYSA-N |
| TotalMolweight | 405.375 |
| Molweight | 405.375 |
| MonoisotopicMass | 405.130026 |
| CLogP | 3.1944 |
| CLogS | -4.281 |
| H Acceptors | 6 |
| TotalSurfaceArea | 292.54 |
| Relative PSA | 0.17283 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | -6.831 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | 2 - (E)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
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