(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-morpholin-4-yl-4-phenylbut-3-enenitrile
Formula:C20H17N3OClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-morpholin-4-yl-4-phenylbut-3-enenitrile is a drug-like molecule.
| MolName | (E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-morpholin-4-yl-4-phenylbut-3-enenitrile |
| MolecularFormula | C20H17N3OClF3 |
| Smiles | N#CC(/C=C/c1ccccc1)(c(ncc(C(F)(F)F)c1)c1Cl)N1CCOCC1 |
| InChI | InChI=1S/C20H17ClF3N3O/c21-17-12-16(20(22,23)24)13-26-18(17)19(14-25,27-8-10-28-11-9-27)7-6-15-4-2-1-3-5-15/h1-7,12-13H,8-11H2/t19-/m1/s1 |
| InChIK | CBERVMWYNWKPAH-LJQANCHMSA-N |
| TotalMolweight | 407.822 |
| Molweight | 407.822 |
| MonoisotopicMass | 407.101223 |
| CLogP | 3.6507 |
| CLogS | -4.113 |
| H Acceptors | 4 |
| TotalSurfaceArea | 297.12 |
| Relative PSA | 0.12816 |
| PolarSurfaceArea | 49.15 |
| Druglikeness | -9.7503 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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