(E)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C25H18N4O3ClF5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C25H18N4O3ClF5 |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc(cc2)cc(Cl)c2N(CC2)CCN2c(c(F)c(c(F)c2F)F)c2F)=O)c1)=O |
| InChI | InChI=1S/C25H18ClF5N4O3/c26-17-13-15(32-19(36)7-4-14-2-1-3-16(12-14)35(37)38)5-6-18(17)33-8-10-34(11-9-33)25-23(30)21(28)20(27)22(29)24(25)31/h1-7,12-13H,8-11H2,(H,32,36) |
| InChIK | VUTINVLTUXUDCB-UHFFFAOYSA-N |
| TotalMolweight | 552.886 |
| Molweight | 552.886 |
| MonoisotopicMass | 552.098758 |
| CLogP | 4.5983 |
| CLogS | -7.714 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 381.47 |
| Relative PSA | 0.16258 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -2.499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
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