(E)-1-[4-(benzimidazol-1-yl)phenyl]-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
Formula:C23H16N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(benzimidazol-1-yl)phenyl]-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(benzimidazol-1-yl)phenyl]-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one |
| MolecularFormula | C23H16N3OF3 |
| Smiles | O=C(/C=C/Nc1ccc(C(F)(F)F)cc1)c(cc1)ccc1-n1c(cccc2)c2nc1 |
| InChI | InChI=1S/C23H16F3N3O/c24-23(25,26)17-7-9-18(10-8-17)27-14-13-22(30)16-5-11-19(12-6-16)29-15-28-20-3-1-2-4-21(20)29/h1-15,27H |
| InChIK | HDDQGOIJNHEHEE-UHFFFAOYSA-N |
| TotalMolweight | 407.394 |
| Molweight | 407.394 |
| MonoisotopicMass | 407.124546 |
| CLogP | 4.3848 |
| CLogS | -8.064 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 300.51 |
| Relative PSA | 0.14089 |
| PolarSurfaceArea | 46.92 |
| Druglikeness | -5.1732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-1-[4-(benzimidazol-1-yl)phenyl]-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one | 2 - (E)-1-[4-(benzimidazol-1-yl)phenyl]-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
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