4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid

C24H27F9N2O5 — CID 134536335

About 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid

4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 134536335) has the molecular formula C24H27F9N2O5 and a molecular weight of 594.47 g/mol. Its IUPAC name is 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid
• PubChem CID: 134536335
• Molecular Formula: C24H27F9N2O5
• Molecular Weight: 594.47 g/mol
• Exact Mass: 594.18
• IUPAC Name: 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
• InChI: InChI=1S/C24H27F9N2O5/c25-22(26,27)16-5-4-15(17(13-16)39-12-1-3-18(36)37)14-35-9-2-6-21(35)7-10-34(11-8-21)20(38)40-19(23(28,29)30)24(31,32)33/h4-5,13,19H,1-3,6-12,14H2,(H,36,37)
• InChIKey: VIDDJDIRHIIZMC-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid (CID 134536335) is 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.

What is the InChIKey of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?

The InChIKey is VIDDJDIRHIIZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F9N2O5/c25-22(26,27)16-5-4-15(17(13-16)39-12-1-3-18(36)37)14-35-9-2-6-21(35)7-10-34(11-8-21)20(38)40-19(23(28,29)30)24(31,32)33/h4-5,13,19H,1-3,6-12,14H2,(H,36,37).

What are the key properties of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?

4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 594.47 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 134536335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).