N'-[(Z)-benzylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide
Formula:C18H15N3O2ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-benzylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide is a drug-like molecule.
| MolName | N'-[(Z)-benzylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide |
| MolecularFormula | C18H15N3O2ClF3 |
| Smiles | O=C(CCC(N/N=C\c1ccccc1)=O)Nc(cc(C(F)(F)F)cc1)c1Cl |
| InChI | InChI=1S/C18H15ClF3N3O2/c19-14-7-6-13(18(20,21)22)10-15(14)24-16(26)8-9-17(27)25-23-11-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,24,26)(H,25,27) |
| InChIK | OICFYINOPNEOHU-UHFFFAOYSA-N |
| TotalMolweight | 397.783 |
| Molweight | 397.783 |
| MonoisotopicMass | 397.080488 |
| CLogP | 4.507 |
| CLogS | -5.579 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 288.6 |
| Relative PSA | 0.20967 |
| PolarSurfaceArea | 70.56 |
| Druglikeness | -3.5688 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - N'-[(Z)-benzylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide | 2 - N'-[(Z)-benzylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide
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