(E)-1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one
Formula:C27H24N3O2Cl2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one |
| MolecularFormula | C27H24N3O2Cl2F3 |
| Smiles | O=C(/C=C/c1cccc(OCCN(CC2)CCN2c(ncc(C(F)(F)F)c2)c2Cl)c1)c(cc1)ccc1Cl |
| InChI | InChI=1S/C27H24Cl2F3N3O2/c28-22-7-5-20(6-8-22)25(36)9-4-19-2-1-3-23(16-19)37-15-14-34-10-12-35(13-11-34)26-24(29)17-21(18-33-26)27(30,31)32/h1-9,16-18H,10-15H2 |
| InChIK | TYVNGUOQFJUDPZ-UHFFFAOYSA-N |
| TotalMolweight | 550.407 |
| Molweight | 550.407 |
| MonoisotopicMass | 549.119765 |
| CLogP | 5.918 |
| CLogS | -6.675 |
| H Acceptors | 5 |
| TotalSurfaceArea | 395.75 |
| Relative PSA | 0.10388 |
| PolarSurfaceArea | 45.67 |
| Druglikeness | -0.86798 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.64865 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (E)-1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one | 2 - (E)-1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one
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