(E)-3-(2,4-dichlorophenyl)-1-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
Formula:C20H16N3O3Cl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(2,4-dichlorophenyl)-1-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-1-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C20H16N3O3Cl2F3 |
| Smiles | [O-][N+](c(cc1)cc(C(F)(F)F)c1N(CC1)CCN1C(/C=C/c(ccc(Cl)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C20H16Cl2F3N3O3/c21-14-3-1-13(17(22)11-14)2-6-19(29)27-9-7-26(8-10-27)18-5-4-15(28(30)31)12-16(18)20(23,24)25/h1-6,11-12H,7-10H2 |
| InChIK | DVKOMOZUAUDHJO-UHFFFAOYSA-N |
| TotalMolweight | 474.265 |
| Molweight | 474.265 |
| MonoisotopicMass | 473.05208 |
| CLogP | 4.4064 |
| CLogS | -5.753 |
| H Acceptors | 6 |
| TotalSurfaceArea | 323.38 |
| Relative PSA | 0.15635 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | -6.8143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2,4-dichlorophenyl)-1-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-(2,4-dichlorophenyl)-1-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
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