About [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate (PubChem CID 67322876) has the molecular formula C30H36ClFN4O2
and a molecular weight of 539.10 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate.
Molecular Properties
| Compound Name | [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate |
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| PubChem CID | 67322876 |
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| Molecular Formula | C30H36ClFN4O2 |
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| Molecular Weight | 539.10 g/mol |
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| Exact Mass | 538.25 |
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| IUPAC Name | [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate |
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| SMILES | CCC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1 |
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| InChI | InChI=1S/C30H36ClFN4O2/c1-3-29(37)38-22-25-7-6-14-33-30(25)36-17-15-35(16-18-36)20-24-12-10-23(11-13-24)19-34(4-2)21-26-27(31)8-5-9-28(26)32/h5-14H,3-4,15-22H2,1-2H3 |
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| InChIKey | AHRXJJXZIXUTNB-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 48.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.10 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate (CID 67322876) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate.
What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate is CCC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
The InChIKey is AHRXJJXZIXUTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c1-3-29(37)38-22-25-7-6-14-33-30(25)36-17-15-35(16-18-36)20-24-12-10-23(11-13-24)19-34(4-2)21-26-27(31)8-5-9-28(26)32/h5-14H,3-4,15-22H2,1-2H3.
What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate has a molecular weight of 539.10 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate is sourced from PubChem (CID 67322876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).