2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C21H22N4OClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C21H22N4OClF3 |
| Smiles | O=C(CN1CCN(Cc(cccc2)c2Cl)CC1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C21H22ClF3N4O/c22-19-8-4-2-6-17(19)14-28-9-11-29(12-10-28)15-20(30)27-26-13-16-5-1-3-7-18(16)21(23,24)25/h1-8,13H,9-12,14-15H2,(H,27,30) |
| InChIK | CBIVHNOQBRQDLC-UHFFFAOYSA-N |
| TotalMolweight | 438.88 |
| Molweight | 438.88 |
| MonoisotopicMass | 438.143422 |
| CLogP | 4.0021 |
| CLogS | -4.08 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 321.53 |
| Relative PSA | 0.13408 |
| PolarSurfaceArea | 47.94 |
| Druglikeness | 2.105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
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