(E)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
Formula:C20H17N2OCl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C20H17N2OCl2F3 |
| Smiles | O=C(/C=C/N(CC1)CCN1c1cc(C(F)(F)F)ccc1)c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C20H17Cl2F3N2O/c21-17-5-4-14(12-18(17)22)19(28)6-7-26-8-10-27(11-9-26)16-3-1-2-15(13-16)20(23,24)25/h1-7,12-13H,8-11H2 |
| InChIK | USSVJJXWWABDLJ-UHFFFAOYSA-N |
| TotalMolweight | 429.268 |
| Molweight | 429.268 |
| MonoisotopicMass | 428.067001 |
| CLogP | 4.6662 |
| CLogS | -5.581 |
| H Acceptors | 3 |
| TotalSurfaceArea | 299.71 |
| Relative PSA | 0.067198 |
| PolarSurfaceArea | 23.55 |
| Druglikeness | -1.9907 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
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