N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
Formula:C18H15N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is a drug-like molecule.
| MolName | N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide |
| MolecularFormula | C18H15N4O4F3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CCC(Nc2cccc(C(F)(F)F)c2)=O)=O)cc1)=O |
| InChI | InChI=1S/C18H15F3N4O4/c19-18(20,21)13-2-1-3-14(10-13)23-16(26)8-9-17(27)24-22-11-12-4-6-15(7-5-12)25(28)29/h1-7,10-11H,8-9H2,(H,23,26)(H,24,27) |
| InChIK | TUBZQANEFRGXJU-UHFFFAOYSA-N |
| TotalMolweight | 408.335 |
| Molweight | 408.335 |
| MonoisotopicMass | 408.10454 |
| CLogP | 2.9794 |
| CLogS | -5.303 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 296.85 |
| Relative PSA | 0.30632 |
| PolarSurfaceArea | 116.38 |
| Druglikeness | -8.7004 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide | 2 - N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off