(E)-3-(furan-2-yl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one
Formula:C17H16N3O2F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(furan-2-yl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C17H16N3O2F3 |
| Smiles | O=C(/C=C/c1ccco1)N(CC1)CCN1c1ncc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-5-15(21-12-13)22-7-9-23(10-8-22)16(24)6-4-14-2-1-11-25-14/h1-6,11-12H,7-10H2 |
| InChIK | MYFCUYCNRJHFFT-UHFFFAOYSA-N |
| TotalMolweight | 351.327 |
| Molweight | 351.327 |
| MonoisotopicMass | 351.119461 |
| CLogP | 2.6552 |
| CLogS | -3.233 |
| H Acceptors | 5 |
| TotalSurfaceArea | 257.32 |
| Relative PSA | 0.17573 |
| PolarSurfaceArea | 49.58 |
| Druglikeness | -2.0618 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(furan-2-yl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-(furan-2-yl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off