2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C28H32ClF3N4O3 — CID 3289013

About 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3289013) has the molecular formula C28H32ClF3N4O3 and a molecular weight of 565.04 g/mol. Its IUPAC name is 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 3289013
• Molecular Formula: C28H32ClF3N4O3
• Molecular Weight: 565.04 g/mol
• Exact Mass: 564.21
• IUPAC Name: 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: CC(C)(CCl)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)CN2c1ccccc1
• InChI: InChI=1S/C28H32ClF3N4O3/c1-26(2,18-29)24(38)34-13-11-27(12-14-34)25(39)35(19-36(27)22-9-4-3-5-10-22)17-23(37)33-16-20-7-6-8-21(15-20)28(30,31)32/h3-10,15H,11-14,16-19H2,1-2H3,(H,33,37)
• InChIKey: PYRDYALCCVOWSV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 3289013) is 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CC(C)(CCl)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)CN2c1ccccc1.

What is the InChIKey of 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is PYRDYALCCVOWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O3/c1-26(2,18-29)24(38)34-13-11-27(12-14-34)25(39)35(19-36(27)22-9-4-3-5-10-22)17-23(37)33-16-20-7-6-8-21(15-20)28(30,31)32/h3-10,15H,11-14,16-19H2,1-2H3,(H,33,37).

What are the key properties of 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 565.04 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).