4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
Formula:C21H23N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide is a drug-like molecule.
| MolName | 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide |
| MolecularFormula | C21H23N3OF3 |
| Smiles | O=C(Nc1cccc(C(F)(F)F)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C21H22F3N3O/c22-21(23,24)18-9-4-10-19(16-18)25-20(28)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,25,28)/p+1 |
| InChIK | HARVFGYHTIRLQW-UHFFFAOYSA-O |
| TotalMolweight | 390.428 |
| Molweight | 390.428 |
| MonoisotopicMass | 390.179321 |
| CLogP | 2.3551 |
| CLogS | -3.962 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 308.13 |
| Relative PSA | 0.14812 |
| PolarSurfaceArea | 36.78 |
| Druglikeness | -4.1811 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide | 2 - 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
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