(E)-3-(1H-imidazol-5-yl)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
Formula:C16H16N5O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1H-imidazol-5-yl)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1H-imidazol-5-yl)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one |
| MolecularFormula | C16H16N5O3F3 |
| Smiles | O=C(/C=C/c1cnc[nH]1)N1CC(COc2ccnc(C(F)(F)F)n2)OCC1 |
| InChI | InChI=1S/C16H16F3N5O3/c17-16(18,19)15-21-4-3-13(23-15)27-9-12-8-24(5-6-26-12)14(25)2-1-11-7-20-10-22-11/h1-4,7,10,12H,5-6,8-9H2,(H,20,22)/t12-/m1/s1 |
| InChIK | HUQFWRMOEBDQCP-GFCCVEGCSA-N |
| TotalMolweight | 383.329 |
| Molweight | 383.329 |
| MonoisotopicMass | 383.120524 |
| CLogP | 0.7467 |
| CLogS | -1.446 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 276.92 |
| Relative PSA | 0.30149 |
| PolarSurfaceArea | 93.23 |
| Druglikeness | -3.3432 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-(1H-imidazol-5-yl)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one | 2 - (E)-3-(1H-imidazol-5-yl)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
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