About 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 10077111) has the molecular formula C35H48FN5O2
and a molecular weight of 589.80 g/mol. Its IUPAC name is 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
Molecular Properties
| Compound Name | 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea |
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| PubChem CID | 10077111 |
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| Molecular Formula | C35H48FN5O2 |
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| Molecular Weight | 589.80 g/mol |
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| Exact Mass | 589.38 |
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| IUPAC Name | 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea |
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| SMILES | CN(CCCCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1)CCC(c1ccc(F)cc1)c1ccccn1 |
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| InChI | InChI=1S/C35H48FN5O2/c1-40(25-18-33(34-13-3-4-19-37-34)30-14-16-31(36)17-15-30)22-8-5-20-38-35(42)39-21-10-26-43-32-12-9-11-29(27-32)28-41-23-6-2-7-24-41/h3-4,9,11-17,19,27,33H,2,5-8,10,18,20-26,28H2,1H3,(H2,38,39,42) |
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| InChIKey | ZJYGJANCJZRSOV-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 69.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.80 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 10077111) is 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is CN(CCCCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1)CCC(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is ZJYGJANCJZRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN5O2/c1-40(25-18-33(34-13-3-4-19-37-34)30-14-16-31(36)17-15-30)22-8-5-20-38-35(42)39-21-10-26-43-32-12-9-11-29(27-32)28-41-23-6-2-7-24-41/h3-4,9,11-17,19,27,33H,2,5-8,10,18,20-26,28H2,1H3,(H2,38,39,42).
What are the key properties of 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 589.80 g/mol, XLogP of 6.21, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 10077111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).