N-(2-bromophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetamide
Formula:C18H17N4OBrClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
N-(2-bromophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetamide is a drug-like molecule.
| MolName | N-(2-bromophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetamide |
| MolecularFormula | C18H17N4OBrClF3 |
| Smiles | O=C(CN(CC1)CCN1c1ncc(C(F)(F)F)cc1Cl)Nc(cccc1)c1Br |
| InChI | InChI=1S/C18H17BrClF3N4O/c19-13-3-1-2-4-15(13)25-16(28)11-26-5-7-27(8-6-26)17-14(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2,(H,25,28) |
| InChIK | JPDYNRQVNMVXSB-UHFFFAOYSA-N |
| TotalMolweight | 477.711 |
| Molweight | 477.711 |
| MonoisotopicMass | 476.022633 |
| CLogP | 3.7604 |
| CLogS | -4.573 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 300.4 |
| Relative PSA | 0.14171 |
| PolarSurfaceArea | 48.47 |
| Druglikeness | -2.3511 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - N-(2-bromophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetamide | 2 - N-(2-bromophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetamide
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