4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid

C24H34F3N3O4 — CID 177321229

About 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid

4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid (PubChem CID 177321229) has the molecular formula C24H34F3N3O4 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid
• PubChem CID: 177321229
• Molecular Formula: C24H34F3N3O4
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.25
• IUPAC Name: 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(F)C(CCCC2CCN(c3cc(F)ncc3C(=O)O)CC2)C1
• InChI: InChI=1S/C24H34F3N3O4/c1-23(2,3)34-22(33)30-12-9-24(26,27)17(15-30)6-4-5-16-7-10-29(11-8-16)19-13-20(25)28-14-18(19)21(31)32/h13-14,16-17H,4-12,15H2,1-3H3,(H,31,32)
• InChIKey: ZLFFRXJFIPJMTA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid?

The IUPAC name of 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid (CID 177321229) is 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(F)(F)C(CCCC2CCN(c3cc(F)ncc3C(=O)O)CC2)C1.

What is the InChIKey of 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid?

The InChIKey is ZLFFRXJFIPJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O4/c1-23(2,3)34-22(33)30-12-9-24(26,27)17(15-30)6-4-5-16-7-10-29(11-8-16)19-13-20(25)28-14-18(19)21(31)32/h13-14,16-17H,4-12,15H2,1-3H3,(H,31,32).

What are the key properties of 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid?

4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 177321229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).