(E)-1-[4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Formula:C29H28N2O2ClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-[4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
| MolecularFormula | C29H28N2O2ClF3S |
| Smiles | O=C(/C=C/c1cc(C(F)(F)F)ccc1)N(CC1)CCC1C(CC1)CCN1C(c(sc1c2cccc1)c2Cl)=O |
| InChI | InChI=1S/C29H28ClF3N2O2S/c30-26-23-6-1-2-7-24(23)38-27(26)28(37)35-16-12-21(13-17-35)20-10-14-34(15-11-20)25(36)9-8-19-4-3-5-22(18-19)29(31,32)33/h1-9,18,20-21H,10-17H2 |
| InChIK | UFHUFSWSGIFLSI-UHFFFAOYSA-N |
| TotalMolweight | 561.066 |
| Molweight | 561.066 |
| MonoisotopicMass | 560.151209 |
| CLogP | 7.2619 |
| CLogS | -6.999 |
| H Acceptors | 4 |
| TotalSurfaceArea | 399.12 |
| Relative PSA | 0.13415 |
| PolarSurfaceArea | 68.86 |
| Druglikeness | -3.0024 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-[4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one | 2 - (E)-1-[4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
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