2-[(Z)-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminomethyl]cyclohexane-1,3-dione
Formula:C19H20N4O4ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
2-[(Z)-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminomethyl]cyclohexane-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminomethyl]cyclohexane-1,3-dione |
| MolecularFormula | C19H20N4O4ClF3 |
| Smiles | O=C(CO/N=C\C(C(CCC1)=O)C1=O)N(CC1)CCN1c(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C19H20ClF3N4O4/c20-14-8-12(19(21,22)23)9-24-18(14)27-6-4-26(5-7-27)17(30)11-31-25-10-13-15(28)2-1-3-16(13)29/h8-10,13H,1-7,11H2 |
| InChIK | LNTYJINMDHUCGQ-UHFFFAOYSA-N |
| TotalMolweight | 460.839 |
| Molweight | 460.839 |
| MonoisotopicMass | 460.112517 |
| CLogP | 2.3188 |
| CLogS | -3.764 |
| H Acceptors | 8 |
| TotalSurfaceArea | 321.09 |
| Relative PSA | 0.2451 |
| PolarSurfaceArea | 92.17 |
| Druglikeness | -4.5199 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[(Z)-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminomethyl]cyclohexane-1,3-dione | 2 - 2-[(Z)-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminomethyl]cyclohexane-1,3-dione
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