(E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenyl-3-(prop-2-enylamino)but-2-en-1-one
Formula:C27H24N2OBF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenyl-3-(prop-2-enylamino)but-2-en-1-one is not a drug-like molecule.
| MolName | (E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenyl-3-(prop-2-enylamino)but-2-en-1-one |
| MolecularFormula | C27H24N2OBF3 |
| Smiles | C/C(/NCC=C)=C(/C(/C(F)(F)F)=N/B(c1ccccc1)c1ccccc1)\C(c1ccccc1)=O |
| InChI | InChI=1S/C27H24BF3N2O/c1-3-19-32-20(2)24(25(34)21-13-7-4-8-14-21)26(27(29,30)31)33-28(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-18,32H,1,19H2,2H3 |
| InChIK | TZAYUVGCVBUNCO-UHFFFAOYSA-N |
| TotalMolweight | 460.306 |
| Molweight | 460.306 |
| MonoisotopicMass | 460.193377 |
| CLogP | 6.0911 |
| CLogS | -5.59 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 362.5 |
| Relative PSA | 0.099338 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | -15.578 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; unwanted atom |
| Shape Index | 0.38235 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 12 |
| BasicNitrogens | 1 |
| StereoCon |
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