About [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone
[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone (PubChem CID 160879355) has the molecular formula C36H42F2N2O5
and a molecular weight of 620.74 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone.
Molecular Properties
| Compound Name | [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone |
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| PubChem CID | 160879355 |
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| Molecular Formula | C36H42F2N2O5 |
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| Molecular Weight | 620.74 g/mol |
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| Exact Mass | 620.31 |
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| IUPAC Name | [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone |
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| SMILES | CCc1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)OC(=O)OC)cc1.O=C(c1ccc(F)cc1)C1CCNCC1 |
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| InChI | InChI=1S/C24H28FNO4.C12H14FNO/c1-3-17-4-6-18(7-5-17)22(30-24(28)29-2)16-26-14-12-20(13-15-26)23(27)19-8-10-21(25)11-9-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-11,20,22H,3,12-16H2,1-2H3;1-4,10,14H,5-8H2 |
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| InChIKey | SMVGJSVLPAAUGS-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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| TPSA | 84.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 620.74 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The IUPAC name of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone (CID 160879355) is [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The canonical SMILES for [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone is CCc1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)OC(=O)OC)cc1.O=C(c1ccc(F)cc1)C1CCNCC1.
What is the InChIKey of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The InChIKey is SMVGJSVLPAAUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4.C12H14FNO/c1-3-17-4-6-18(7-5-17)22(30-24(28)29-2)16-26-14-12-20(13-15-26)23(27)19-8-10-21(25)11-9-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-11,20,22H,3,12-16H2,1-2H3;1-4,10,14H,5-8H2.
What are the key properties of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone has a molecular weight of 620.74 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 160879355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).