6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid

C26H36N2O5 — CID 130304169

About 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 130304169) has the molecular formula C26H36N2O5 and a molecular weight of 457.59 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 130304169
• Molecular Formula: C26H36N2O5
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.27
• IUPAC Name: 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)N1CCC(c2ccco2)CC1
• InChI: InChI=1S/C26H36N2O5/c1-20(2)28(26(31)27-15-13-21(14-16-27)23-11-8-18-33-23)19-22-9-5-6-10-24(22)32-17-7-3-4-12-25(29)30/h5-6,8-11,18,20-21H,3-4,7,12-17,19H2,1-2H3,(H,29,30)/i20D
• InChIKey: VYVDNRYOVQWHPT-YVHRXSIGSA-N
• XLogP: 5.51
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid (CID 130304169) is 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)N1CCC(c2ccco2)CC1.

What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid?

The InChIKey is VYVDNRYOVQWHPT-YVHRXSIGSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-20(2)28(26(31)27-15-13-21(14-16-27)23-11-8-18-33-23)19-22-9-5-6-10-24(22)32-17-7-3-4-12-25(29)30/h5-6,8-11,18,20-21H,3-4,7,12-17,19H2,1-2H3,(H,29,30)/i20D.

What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid?

6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 457.59 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).