8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid

C35H43F3N2O4 — CID 91349684

About 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid

8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid (PubChem CID 91349684) has the molecular formula C35H43F3N2O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid
• PubChem CID: 91349684
• Molecular Formula: C35H43F3N2O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.32
• IUPAC Name: 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid
• SMILES: CC(c1ccc(C(=O)CCCCCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C35H43F3N2O4/c1-23(24-14-16-25(17-15-24)29(41)12-7-5-6-8-13-30(42)43)40-32(44)31(26-10-9-11-28(22-26)35(36,37)38)39-34(40)20-18-27(19-21-34)33(2,3)4/h9-11,14-17,22-23,27H,5-8,12-13,18-21H2,1-4H3,(H,42,43)
• InChIKey: XGOYSJIYDOHOES-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	8.64
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 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid?

The IUPAC name of 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid (CID 91349684) is 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid.

What is the SMILES notation for 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid?

The canonical SMILES for 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid is CC(c1ccc(C(=O)CCCCCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid?

The InChIKey is XGOYSJIYDOHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N2O4/c1-23(24-14-16-25(17-15-24)29(41)12-7-5-6-8-13-30(42)43)40-32(44)31(26-10-9-11-28(22-26)35(36,37)38)39-34(40)20-18-27(19-21-34)33(2,3)4/h9-11,14-17,22-23,27H,5-8,12-13,18-21H2,1-4H3,(H,42,43).

What are the key properties of 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid?

8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid has a molecular weight of 612.73 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid is sourced from PubChem (CID 91349684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).