(E)-3-(butylamino)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one
Formula:C28H28N2OBF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(butylamino)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-(butylamino)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one |
| MolecularFormula | C28H28N2OBF3 |
| Smiles | CCCCN/C(/C)=C(\C(\C(F)(F)F)=N\B(c1ccccc1)c1ccccc1)/C(c1ccccc1)=O |
| InChI | InChI=1S/C28H28BF3N2O/c1-3-4-20-33-21(2)25(26(35)22-14-8-5-9-15-22)27(28(30,31)32)34-29(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,33H,3-4,20H2,1-2H3 |
| InChIK | WOFBVXSYEMLLEP-UHFFFAOYSA-N |
| TotalMolweight | 476.348 |
| Molweight | 476.348 |
| MonoisotopicMass | 476.224677 |
| CLogP | 6.731 |
| CLogS | -5.921 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 377.74 |
| Relative PSA | 0.09533 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | -14.286 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; unwanted atom |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 11 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 12 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(butylamino)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one | 2 - (E)-3-(butylamino)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off