N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide
Formula:C18H14N3O2BrClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide is not a drug-like molecule.
| MolName | N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide |
| MolecularFormula | C18H14N3O2BrClF3 |
| Smiles | O=C(CCC(N/N=C\c(cc1)ccc1Br)=O)Nc(cc(C(F)(F)F)cc1)c1Cl |
| InChI | InChI=1S/C18H14BrClF3N3O2/c19-13-4-1-11(2-5-13)10-24-26-17(28)8-7-16(27)25-15-9-12(18(21,22)23)3-6-14(15)20/h1-6,9-10H,7-8H2,(H,25,27)(H,26,28) |
| InChIK | IWZGSBRZLVXVGG-UHFFFAOYSA-N |
| TotalMolweight | 476.679 |
| Molweight | 476.679 |
| MonoisotopicMass | 474.990999 |
| CLogP | 5.2322 |
| CLogS | -6.413 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 307.23 |
| Relative PSA | 0.19695 |
| PolarSurfaceArea | 70.56 |
| Druglikeness | -5.3588 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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)-(4-bromophenyl)methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide | 2 - N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanediamide
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