1-[(Z)-pyridin-3-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione
Formula:C17H13N4O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-pyridin-3-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione is a drug-like molecule.
| MolName | 1-[(Z)-pyridin-3-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione |
| MolecularFormula | C17H13N4O2F3 |
| Smiles | O=C(CN(C(C1)=O)/N=C\c2cnccc2)N1c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C17H13F3N4O2/c18-17(19,20)13-4-1-5-14(7-13)23-10-16(26)24(11-15(23)25)22-9-12-3-2-6-21-8-12/h1-9H,10-11H2 |
| InChIK | BURKCNQEEGDTEO-UHFFFAOYSA-N |
| TotalMolweight | 362.31 |
| Molweight | 362.31 |
| MonoisotopicMass | 362.09906 |
| CLogP | 1.8111 |
| CLogS | -3.125 |
| H Acceptors | 6 |
| TotalSurfaceArea | 256.12 |
| Relative PSA | 0.21732 |
| PolarSurfaceArea | 65.87 |
| Druglikeness | -1.6151 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-pyridin-3-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione | 2 - 1-[(Z)-pyridin-3-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione
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