2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide

C28H37FN4O4 — CID 142719257

About 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide

2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide (PubChem CID 142719257) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142719257
• Molecular Formula: C28H37FN4O4
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide
• SMILES: CCCCCc1cnc(N2CCC(CCCOc3ccc(C(=O)NC4CCOC4=O)c(F)c3)CC2)nc1
• InChI: InChI=1S/C28H37FN4O4/c1-2-3-4-6-21-18-30-28(31-19-21)33-13-10-20(11-14-33)7-5-15-36-22-8-9-23(24(29)17-22)26(34)32-25-12-16-37-27(25)35/h8-9,17-20,25H,2-7,10-16H2,1H3,(H,32,34)
• InChIKey: UOAJMIZDNLERDR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide?

The IUPAC name of 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide (CID 142719257) is 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide is CCCCCc1cnc(N2CCC(CCCOc3ccc(C(=O)NC4CCOC4=O)c(F)c3)CC2)nc1.

What is the InChIKey of 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide?

The InChIKey is UOAJMIZDNLERDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-2-3-4-6-21-18-30-28(31-19-21)33-13-10-20(11-14-33)7-5-15-36-22-8-9-23(24(29)17-22)26(34)32-25-12-16-37-27(25)35/h8-9,17-20,25H,2-7,10-16H2,1H3,(H,32,34).

What are the key properties of 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide?

2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide has a molecular weight of 512.63 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142719257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).