(E)-3-[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]-1-phenylprop-2-en-1-one
Formula:C27H25N3O2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-3-[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]-1-phenylprop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]-1-phenylprop-2-en-1-one |
| MolecularFormula | C27H25N3O2ClF3 |
| Smiles | O=C(/C=C/c(cc1)ccc1OCCN(CC1)CCN1c(ncc(C(F)(F)F)c1)c1Cl)c1ccccc1 |
| InChI | InChI=1S/C27H25ClF3N3O2/c28-24-18-22(27(29,30)31)19-32-26(24)34-14-12-33(13-15-34)16-17-36-23-9-6-20(7-10-23)8-11-25(35)21-4-2-1-3-5-21/h1-11,18-19H,12-17H2 |
| InChIK | SAQSMVVSIJQSNS-UHFFFAOYSA-N |
| TotalMolweight | 515.961 |
| Molweight | 515.961 |
| MonoisotopicMass | 515.158738 |
| CLogP | 5.312 |
| CLogS | -5.939 |
| H Acceptors | 5 |
| TotalSurfaceArea | 380.33 |
| Relative PSA | 0.10809 |
| PolarSurfaceArea | 45.67 |
| Druglikeness | -0.86798 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]-1-phenylprop-2-en-1-one | 2 - (E)-3-[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]-1-phenylprop-2-en-1-one
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