About [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate (PubChem CID 67322674) has the molecular formula C33H42ClFN4O2
and a molecular weight of 581.18 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate.
Molecular Properties
| Compound Name | [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate |
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| PubChem CID | 67322674 |
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| Molecular Formula | C33H42ClFN4O2 |
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| Molecular Weight | 581.18 g/mol |
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| Exact Mass | 580.30 |
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| IUPAC Name | [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate |
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| SMILES | CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)CC(C)(C)C)CC2)cc1)Cc1c(F)cccc1Cl |
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| InChI | InChI=1S/C33H42ClFN4O2/c1-5-37(23-28-29(34)9-6-10-30(28)35)21-25-11-13-26(14-12-25)22-38-16-18-39(19-17-38)32-27(8-7-15-36-32)24-41-31(40)20-33(2,3)4/h6-15H,5,16-24H2,1-4H3 |
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| InChIKey | AUJDXJWBLHMFQM-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.18 |
| LogP ≤ 5 | 6.70 |
| 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 3,3-dimethylbutanoate?
The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate (CID 67322674) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate?
The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate is CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)CC(C)(C)C)CC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate?
The InChIKey is AUJDXJWBLHMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN4O2/c1-5-37(23-28-29(34)9-6-10-30(28)35)21-25-11-13-26(14-12-25)22-38-16-18-39(19-17-38)32-27(8-7-15-36-32)24-41-31(40)20-33(2,3)4/h6-15H,5,16-24H2,1-4H3.
What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate?
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3,3-dimethylbutanoate has a molecular weight of 581.18 g/mol, XLogP of 6.70, 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 3,3-dimethylbutanoate is sourced from PubChem (CID 67322674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).