[2-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl benzoate
Formula:C35H35N2O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl benzoate is not a drug-like molecule.
| MolName | [2-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl benzoate |
| MolecularFormula | C35H35N2O4F3 |
| Smiles | O=C(/C=C/c1cccc(C(F)(F)F)c1)N(CC1)CCC1C(CC1)CCN1C(c1c(COC(c2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C35H35F3N2O4/c36-35(37,38)30-11-6-7-25(23-30)13-14-32(41)39-19-15-26(16-20-39)27-17-21-40(22-18-27)33(42)31-12-5-4-10-29(31)24-44-34(43)28-8-2-1-3-9-28/h1-14,23,26-27H,15-22,24H2 |
| InChIK | OVIVNYNJVSJSCL-UHFFFAOYSA-N |
| TotalMolweight | 604.667 |
| Molweight | 604.667 |
| MonoisotopicMass | 604.254892 |
| CLogP | 7.0658 |
| CLogS | -6.378 |
| H Acceptors | 6 |
| TotalSurfaceArea | 454.43 |
| Relative PSA | 0.12372 |
| PolarSurfaceArea | 66.92 |
| Druglikeness | -4.4436 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 44 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - [2-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl benzoate | 2 - [2-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off