2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide

C26H27F3N4O3 — CID 4986448

About 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide

2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide (PubChem CID 4986448) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
• PubChem CID: 4986448
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O
• InChI: InChI=1S/C26H27F3N4O3/c1-2-13-30-22(34)17-32-18-33(21-9-4-3-5-10-21)25(24(32)36)11-14-31(15-12-25)23(35)19-7-6-8-20(16-19)26(27,28)29/h2-10,16H,1,11-15,17-18H2,(H,30,34)
• InChIKey: LTYNTEUKEUIHLX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide (CID 4986448) is 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O.

What is the InChIKey of 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?

The InChIKey is LTYNTEUKEUIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-2-13-30-22(34)17-32-18-33(21-9-4-3-5-10-21)25(24(32)36)11-14-31(15-12-25)23(35)19-7-6-8-20(16-19)26(27,28)29/h2-10,16H,1,11-15,17-18H2,(H,30,34).

What are the key properties of 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?

2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide has a molecular weight of 500.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 4986448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).