About 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide
4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 54582892) has the molecular formula C28H36ClFN4O2
and a molecular weight of 515.07 g/mol. Its IUPAC name is 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide.
Molecular Properties
| Compound Name | 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide |
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| PubChem CID | 54582892 |
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| Molecular Formula | C28H36ClFN4O2 |
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| Molecular Weight | 515.07 g/mol |
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| Exact Mass | 514.25 |
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| IUPAC Name | 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide |
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| SMILES | O=C(NC1CC1)c1ccc(OCCCC2CC2CCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F |
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| InChI | InChI=1S/C28H36ClFN4O2/c29-22-17-31-28(32-18-22)34-12-10-19(11-13-34)3-1-4-20-15-21(20)5-2-14-36-24-8-9-25(26(30)16-24)27(35)33-23-6-7-23/h8-9,16-21,23H,1-7,10-15H2,(H,33,35) |
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| InChIKey | UKIRDFAQOIZTRR-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 67.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.07 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 1 |
| 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 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide (CID 54582892) is 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide is O=C(NC1CC1)c1ccc(OCCCC2CC2CCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.
What is the InChIKey of 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is UKIRDFAQOIZTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN4O2/c29-22-17-31-28(32-18-22)34-12-10-19(11-13-34)3-1-4-20-15-21(20)5-2-14-36-24-8-9-25(26(30)16-24)27(35)33-23-6-7-23/h8-9,16-21,23H,1-7,10-15H2,(H,33,35).
What are the key properties of 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide?
4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 515.07 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propyl]cyclopropyl]propoxy]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 54582892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).