(E)-2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C22H20N3O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C22H20N3O3F3S |
| Smiles | N#C/C(/C(Nc1cccc(S(N2CCCCC2)(=O)=O)c1)=O)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C22H20F3N3O3S/c23-22(24,25)18-9-7-16(8-10-18)13-17(15-26)21(29)27-19-5-4-6-20(14-19)32(30,31)28-11-2-1-3-12-28/h4-10,13-14H,1-3,11-12H2,(H,27,29) |
| InChIK | MTENPGKXRFDTBM-UHFFFAOYSA-N |
| TotalMolweight | 463.479 |
| Molweight | 463.479 |
| MonoisotopicMass | 463.117746 |
| CLogP | 4.0434 |
| CLogS | -4.643 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 332.29 |
| Relative PSA | 0.21123 |
| PolarSurfaceArea | 98.65 |
| Druglikeness | -13.84 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 2 |
| StereoCon |
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1 - (E)-2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
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