[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
Formula:C19H18N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone is a drug-like molecule.
| MolName | [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone |
| MolecularFormula | C19H18N3O3F3 |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N(CC1)CCN1c1ncc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C19H18F3N3O3/c20-19(21,22)13-5-6-17(23-11-13)24-7-9-25(10-8-24)18(26)16-12-27-14-3-1-2-4-15(14)28-16/h1-6,11,16H,7-10,12H2/t16-/m0/s1 |
| InChIK | SLRHCEBKLSEGKQ-INIZCTEOSA-N |
| TotalMolweight | 393.364 |
| Molweight | 393.364 |
| MonoisotopicMass | 393.130026 |
| CLogP | 2.6794 |
| CLogS | -3.203 |
| H Acceptors | 6 |
| TotalSurfaceArea | 273.89 |
| Relative PSA | 0.18661 |
| PolarSurfaceArea | 54.9 |
| Druglikeness | -0.040328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone | 2 - [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
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