(3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
Formula:C21H18N5O2Cl2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile is not a drug-like molecule.
| MolName | (3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile |
| MolecularFormula | C21H18N5O2Cl2F3 |
| Smiles | N#CC(/C=N\OCC(N(CC1)CCN1c(ncc(C(F)(F)F)c1)c1Cl)=O)c(cc1)ccc1Cl |
| InChI | InChI=1S/C21H18Cl2F3N5O2/c22-17-3-1-14(2-4-17)15(10-27)11-29-33-13-19(32)30-5-7-31(8-6-30)20-18(23)9-16(12-28-20)21(24,25)26/h1-4,9,11-12,15H,5-8,13H2/t15-/m0/s1 |
| InChIK | YLAKBYPXAHCIQJ-HNNXBMFYSA-N |
| TotalMolweight | 500.307 |
| Molweight | 500.307 |
| MonoisotopicMass | 499.078963 |
| CLogP | 4.1125 |
| CLogS | -5.521 |
| H Acceptors | 7 |
| TotalSurfaceArea | 354.7 |
| Relative PSA | 0.18658 |
| PolarSurfaceArea | 81.82 |
| Druglikeness | -3.8079 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile | 2 - (3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
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