(E)-N-benzyl-3-(4-nitrophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-enamide
Formula:C29H24N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-benzyl-3-(4-nitrophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-benzyl-3-(4-nitrophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-enamide |
| MolecularFormula | C29H24N3O3F3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N(Cc2cccn2Cc2cccc(C(F)(F)F)c2)Cc2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C29H24F3N3O3/c30-29(31,32)25-9-4-8-24(18-25)20-33-17-5-10-27(33)21-34(19-23-6-2-1-3-7-23)28(36)16-13-22-11-14-26(15-12-22)35(37)38/h1-18H,19-21H2 |
| InChIK | KJVNKHZXJGWFPE-UHFFFAOYSA-N |
| TotalMolweight | 519.522 |
| Molweight | 519.522 |
| MonoisotopicMass | 519.176976 |
| CLogP | 4.7238 |
| CLogS | -5.014 |
| H Acceptors | 6 |
| TotalSurfaceArea | 390.7 |
| Relative PSA | 0.13791 |
| PolarSurfaceArea | 71.06 |
| Druglikeness | -9.7669 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-benzyl-3-(4-nitrophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-enamide | 2 - (E)-N-benzyl-3-(4-nitrophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-enamide
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