(3E)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile
Formula:C21H18N5O2ClF4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(3E)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile is a drug-like molecule.
| MolName | (3E)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile |
| MolecularFormula | C21H18N5O2ClF4 |
| Smiles | N#CC(/C=N/OCC(N(CC1)CCN1c(ncc(C(F)(F)F)c1)c1Cl)=O)c(cc1)ccc1F |
| InChI | InChI=1S/C21H18ClF4N5O2/c22-18-9-16(21(24,25)26)12-28-20(18)31-7-5-30(6-8-31)19(32)13-33-29-11-15(10-27)14-1-3-17(23)4-2-14/h1-4,9,11-12,15H,5-8,13H2/t15-/m0/s1 |
| InChIK | HJAQOGCFBKODNR-HNNXBMFYSA-N |
| TotalMolweight | 483.852 |
| Molweight | 483.852 |
| MonoisotopicMass | 483.108514 |
| CLogP | 3.6073 |
| CLogS | -5.099 |
| H Acceptors | 7 |
| TotalSurfaceArea | 345.63 |
| Relative PSA | 0.19148 |
| PolarSurfaceArea | 81.82 |
| Druglikeness | -3.8079 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| 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 - (3E)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile | 2 - (3E)-3-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off