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

C24H28F9N3O4 — CID 167052051

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

4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid (PubChem CID 167052051) has the molecular formula C24H28F9N3O4 and a molecular weight of 593.49 g/mol. Its IUPAC name is 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid
• PubChem CID: 167052051
• Molecular Formula: C24H28F9N3O4
• Molecular Weight: 593.49 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid
• SMILES: O=C(O)CCCNc1cc(CC2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)N2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H28F9N3O4/c25-22(26,27)15-10-14(12-17(13-15)34-7-1-2-18(37)38)11-16-3-4-21(35-16)5-8-36(9-6-21)20(39)40-19(23(28,29)30)24(31,32)33/h10,12-13,16,19,34-35H,1-9,11H2,(H,37,38)
• InChIKey: OQKLYTNJNGZLON-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid?

The IUPAC name of 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid (CID 167052051) is 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid.

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

The canonical SMILES for 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid is O=C(O)CCCNc1cc(CC2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)N2)cc(C(F)(F)F)c1.

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

The InChIKey is OQKLYTNJNGZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F9N3O4/c25-22(26,27)15-10-14(12-17(13-15)34-7-1-2-18(37)38)11-16-3-4-21(35-16)5-8-36(9-6-21)20(39)40-19(23(28,29)30)24(31,32)33/h10,12-13,16,19,34-35H,1-9,11H2,(H,37,38).

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

4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 593.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 167052051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).