[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
Formula:C18H20N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone is a drug-like molecule.
| MolName | [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone |
| MolecularFormula | C18H20N3OF3 |
| Smiles | O=C([C@H]1[C@@H](C2)C=C[C@@H]2C1)N(CC1)CCN1c1ncc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C18H20F3N3O/c19-18(20,21)14-3-4-16(22-11-14)23-5-7-24(8-6-23)17(25)15-10-12-1-2-13(15)9-12/h1-4,11-13,15H,5-10H2/t12-,13+,15+/m0/s1 |
| InChIK | NMUSESYGBVZTEP-GZBFAFLISA-N |
| TotalMolweight | 351.371 |
| Molweight | 351.371 |
| MonoisotopicMass | 351.155846 |
| CLogP | 2.6656 |
| CLogS | -3.245 |
| H Acceptors | 4 |
| TotalSurfaceArea | 245.89 |
| Relative PSA | 0.12652 |
| PolarSurfaceArea | 36.44 |
| Druglikeness | 0.41647 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone | 2 - [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
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