(E)-3-phenyl-N-[2,2,2-trichloro-1-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
Formula:C21H22N3OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide |
| MolecularFormula | C21H22N3OCl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C21H22Cl3N3O/c22-21(23,24)20(25-19(28)12-11-17-7-3-1-4-8-17)27-15-13-26(14-16-27)18-9-5-2-6-10-18/h1-12,20H,13-16H2,(H,25,28)/t20-/m0/s1 |
| InChIK | UOVWGOSOQYUUGU-FQEVSTJZSA-N |
| TotalMolweight | 438.785 |
| Molweight | 438.785 |
| MonoisotopicMass | 437.082843 |
| CLogP | 4.3645 |
| CLogS | -4.35 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 320.04 |
| Relative PSA | 0.098738 |
| PolarSurfaceArea | 35.58 |
| Druglikeness | 4.0811 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off