4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
Formula:C25H25N4O2BrF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide is not a drug-like molecule.
| MolName | 4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide |
| MolecularFormula | C25H25N4O2BrF2 |
| Smiles | O=C(C1(CCNCC1)NC(/C=C/c(cc1)cc(Br)c1F)=O)NCCc1c[nH]c(cc2)c1cc2F |
| InChI | InChI=1S/C25H25BrF2N4O2/c26-20-13-16(1-4-21(20)28)2-6-23(33)32-25(8-11-29-12-9-25)24(34)30-10-7-17-15-31-22-5-3-18(27)14-19(17)22/h1-6,13-15,29,31H,7-12H2,(H,30,34)(H,32,33) |
| InChIK | LZUBDNKUZZLVGW-UHFFFAOYSA-N |
| TotalMolweight | 531.4 |
| Molweight | 531.4 |
| MonoisotopicMass | 530.112893 |
| CLogP | 3.4656 |
| CLogS | -5.538 |
| H Acceptors | 6 |
| H Donors | 4 |
| TotalSurfaceArea | 364.37 |
| Relative PSA | 0.20433 |
| PolarSurfaceArea | 86.02 |
| Druglikeness | -0.063348 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide | 2 - 4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
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