2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone

C29H40ClFN4O5 — CID 165059659

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone (PubChem CID 165059659) has the molecular formula C29H40ClFN4O5 and a molecular weight of 579.11 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone
• PubChem CID: 165059659
• Molecular Formula: C29H40ClFN4O5
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone
• SMILES: O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(CCC(CO)(CO)CO)C1
• InChI: InChI=1S/C29H40ClFN4O5/c30-24-14-32-28(33-15-24)34-9-6-21(7-10-34)2-1-11-40-25-4-3-23(26(31)13-25)12-27(39)35-16-22(17-35)5-8-29(18-36,19-37)20-38/h3-4,13-15,21-22,36-38H,1-2,5-12,16-20H2
• InChIKey: QZKUVDLBTQYYKV-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 119.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone (CID 165059659) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(CCC(CO)(CO)CO)C1.

What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone?

The InChIKey is QZKUVDLBTQYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClFN4O5/c30-24-14-32-28(33-15-24)34-9-6-21(7-10-34)2-1-11-40-25-4-3-23(26(31)13-25)12-27(39)35-16-22(17-35)5-8-29(18-36,19-37)20-38/h3-4,13-15,21-22,36-38H,1-2,5-12,16-20H2.

What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone?

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone has a molecular weight of 579.11 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 165059659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).