(E)-3-[4-(trifluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one
Formula:C20H17N3O2F6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(trifluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[4-(trifluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C20H17N3O2F6 |
| Smiles | O=C(/C=C/c(cc1)ccc1OC(F)(F)F)N(CC1)CCN1c1ncc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C20H17F6N3O2/c21-19(22,23)15-4-7-17(27-13-15)28-9-11-29(12-10-28)18(30)8-3-14-1-5-16(6-2-14)31-20(24,25)26/h1-8,13H,9-12H2 |
| InChIK | JFTOHOVBVWDDNU-UHFFFAOYSA-N |
| TotalMolweight | 445.362 |
| Molweight | 445.362 |
| MonoisotopicMass | 445.122495 |
| CLogP | 4.5655 |
| CLogS | -4.574 |
| H Acceptors | 5 |
| TotalSurfaceArea | 307.09 |
| Relative PSA | 0.13387 |
| PolarSurfaceArea | 45.67 |
| Druglikeness | -5.3435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[4-(trifluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-[4-(trifluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one
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