(E)-3-(4-chlorophenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
Formula:C20H17N3O3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(4-chlorophenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C20H17N3O3ClF3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N(CC1)CCN1C(/C=C/c(cc1)ccc1Cl)=O)=O |
| InChI | InChI=1S/C20H17ClF3N3O3/c21-16-5-1-14(2-6-16)3-8-19(28)26-11-9-25(10-12-26)17-7-4-15(20(22,23)24)13-18(17)27(29)30/h1-8,13H,9-12H2 |
| InChIK | HSMIKNKDIPRXGT-UHFFFAOYSA-N |
| TotalMolweight | 439.82 |
| Molweight | 439.82 |
| MonoisotopicMass | 439.091053 |
| CLogP | 3.8004 |
| CLogS | -5.017 |
| H Acceptors | 6 |
| TotalSurfaceArea | 307.96 |
| Relative PSA | 0.16418 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | -6.8143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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)-3-(4-chlorophenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-(4-chlorophenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
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