About 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine (PubChem CID 10098971) has the molecular formula C34H47FN4O
and a molecular weight of 546.78 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine.
Molecular Properties
| Compound Name | 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine |
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| PubChem CID | 10098971 |
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| Molecular Formula | C34H47FN4O |
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| Molecular Weight | 546.78 g/mol |
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| Exact Mass | 546.37 |
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| IUPAC Name | 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine |
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| SMILES | COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1 |
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| InChI | InChI=1S/C34H47FN4O/c1-27(2)38-22-24-39(25-23-38)33(29-11-14-30(35)15-12-29)26-37-20-18-36(19-21-37)17-7-6-10-32-31-9-5-4-8-28(31)13-16-34(32)40-3/h4-5,8-9,11-16,27,33H,6-7,10,17-26H2,1-3H3 |
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| InChIKey | SLGLZEJKMBCODK-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 22.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.78 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine (CID 10098971) is 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine is COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The InChIKey is SLGLZEJKMBCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN4O/c1-27(2)38-22-24-39(25-23-38)33(29-11-14-30(35)15-12-29)26-37-20-18-36(19-21-37)17-7-6-10-32-31-9-5-4-8-28(31)13-16-34(32)40-3/h4-5,8-9,11-16,27,33H,6-7,10,17-26H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine has a molecular weight of 546.78 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 10098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).