4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide

C31H36F3N3O4 — CID 143970283

About 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide

4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide (PubChem CID 143970283) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide
• PubChem CID: 143970283
• Molecular Formula: C31H36F3N3O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide
• SMILES: CC(c1ccc(C(=O)NCCC=O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H36F3N3O4/c1-20(21-9-11-22(12-10-21)27(39)35-17-6-18-38)37-28(40)26(23-7-5-8-25(19-23)41-31(32,33)34)36-30(37)15-13-24(14-16-30)29(2,3)4/h5,7-12,18-20,24H,6,13-17H2,1-4H3,(H,35,39)
• InChIKey: UHQJOQCLYCPNCR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide?

The IUPAC name of 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide (CID 143970283) is 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide.

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

The canonical SMILES for 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide is CC(c1ccc(C(=O)NCCC=O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide?

The InChIKey is UHQJOQCLYCPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O4/c1-20(21-9-11-22(12-10-21)27(39)35-17-6-18-38)37-28(40)26(23-7-5-8-25(19-23)41-31(32,33)34)36-30(37)15-13-24(14-16-30)29(2,3)4/h5,7-12,18-20,24H,6,13-17H2,1-4H3,(H,35,39).

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

4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide has a molecular weight of 571.64 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide is sourced from PubChem (CID 143970283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).