3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide

C27H34FN3O4 — CID 45186510

About 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide

3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide (PubChem CID 45186510) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• PubChem CID: 45186510
• Molecular Formula: C27H34FN3O4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• SMILES: O=C(NCc1ccccc1F)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
• InChI: InChI=1S/C27H34FN3O4/c28-24-13-7-6-9-19(24)15-29-26(33)22-17-31(16-21-12-8-14-35-21)18-23(25(22)32)27(34)30-20-10-4-2-1-3-5-11-20/h6-7,9,13,17-18,20-21H,1-5,8,10-12,14-16H2,(H,29,33)(H,30,34)
• InChIKey: LPNQXAGEIZINKP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?

The IUPAC name of 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide (CID 45186510) is 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide is O=C(NCc1ccccc1F)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O.

What is the InChIKey of 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?

The InChIKey is LPNQXAGEIZINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c28-24-13-7-6-9-19(24)15-29-26(33)22-17-31(16-21-12-8-14-35-21)18-23(25(22)32)27(34)30-20-10-4-2-1-3-5-11-20/h6-7,9,13,17-18,20-21H,1-5,8,10-12,14-16H2,(H,29,33)(H,30,34).

What are the key properties of 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?

3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 45186510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).