(E)-3-(3-nitrophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C21H20N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C21H20N3O3F3 |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc(cc(C(F)(F)F)cc2)c2N2CCCCC2)=O)c1)=O |
| InChI | InChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-9-19(26-11-2-1-3-12-26)18(14-16)25-20(28)10-7-15-5-4-6-17(13-15)27(29)30/h4-10,13-14H,1-3,11-12H2,(H,25,28) |
| InChIK | NRYRKNGQIHXTDO-UHFFFAOYSA-N |
| TotalMolweight | 419.402 |
| Molweight | 419.402 |
| MonoisotopicMass | 419.145676 |
| CLogP | 3.896 |
| CLogS | -5.728 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.46 |
| Relative PSA | 0.19017 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -12.087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(3-nitrophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-3-(3-nitrophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
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