(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Formula:C18H17N4OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
| MolecularFormula | C18H17N4OF3 |
| Smiles | O=C(/C=C/c1cccc(C(F)(F)F)c1)N(CC1)CCN1c1ncccn1 |
| InChI | InChI=1S/C18H17F3N4O/c19-18(20,21)15-4-1-3-14(13-15)5-6-16(26)24-9-11-25(12-10-24)17-22-7-2-8-23-17/h1-8,13H,9-12H2 |
| InChIK | QKFPYDMHIXBHER-UHFFFAOYSA-N |
| TotalMolweight | 362.354 |
| Molweight | 362.354 |
| MonoisotopicMass | 362.135445 |
| CLogP | 2.9223 |
| CLogS | -3.088 |
| H Acceptors | 5 |
| TotalSurfaceArea | 266.39 |
| Relative PSA | 0.15796 |
| PolarSurfaceArea | 49.33 |
| Druglikeness | -1.6852 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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