About 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine (PubChem CID 177362508) has the molecular formula C40H40FN5O4
and a molecular weight of 673.79 g/mol. Its IUPAC name is 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine.
Molecular Properties
| Compound Name | 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine |
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| PubChem CID | 177362508 |
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| Molecular Formula | C40H40FN5O4 |
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| Molecular Weight | 673.79 g/mol |
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| Exact Mass | 673.31 |
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| IUPAC Name | 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine |
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| SMILES | O=[N+]([O-])c1ccc(CCN2CCN(C3CN(c4ccc(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)C3)CC2)c(F)c1 |
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| InChI | InChI=1S/C40H40FN5O4/c41-38-25-35(46(47)48)16-13-33(38)19-20-43-21-23-44(24-22-43)36-26-45(27-36)34-14-11-32(12-15-34)37-17-18-39(49-28-30-7-3-1-4-8-30)42-40(37)50-29-31-9-5-2-6-10-31/h1-18,25,36H,19-24,26-29H2 |
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| InChIKey | XBBGLOBKXLYIHJ-UHFFFAOYSA-N |
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| XLogP | 7.00 |
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| TPSA | 84.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 673.79 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine (CID 177362508) is 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine is O=[N+]([O-])c1ccc(CCN2CCN(C3CN(c4ccc(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)C3)CC2)c(F)c1.
What is the InChIKey of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?
The InChIKey is XBBGLOBKXLYIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN5O4/c41-38-25-35(46(47)48)16-13-33(38)19-20-43-21-23-44(24-22-43)36-26-45(27-36)34-14-11-32(12-15-34)37-17-18-39(49-28-30-7-3-1-4-8-30)42-40(37)50-29-31-9-5-2-6-10-31/h1-18,25,36H,19-24,26-29H2.
What are the key properties of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine has a molecular weight of 673.79 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 177362508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).