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

C23H27ClF6N2O5 — CID 164755065

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

4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid (PubChem CID 164755065) has the molecular formula C23H27ClF6N2O5 and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid
• PubChem CID: 164755065
• Molecular Formula: C23H27ClF6N2O5
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.15
• IUPAC Name: 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cc(Cl)cc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)c1
• InChI: InChI=1S/C23H27ClF6N2O5/c24-16-10-15(11-17(12-16)36-9-1-2-18(33)34)13-31-6-3-21(14-31)4-7-32(8-5-21)20(35)37-19(22(25,26)27)23(28,29)30/h10-12,19H,1-9,13-14H2,(H,33,34)
• InChIKey: RVWPPIUXNLWNFT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	5.50
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-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid (CID 164755065) is 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1cc(Cl)cc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)c1.

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

The InChIKey is RVWPPIUXNLWNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF6N2O5/c24-16-10-15(11-17(12-16)36-9-1-2-18(33)34)13-31-6-3-21(14-31)4-7-32(8-5-21)20(35)37-19(22(25,26)27)23(28,29)30/h10-12,19H,1-9,13-14H2,(H,33,34).

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

4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid has a molecular weight of 560.92 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 164755065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).