2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

C13H18F3N3O3 — CID 9207452

IUPAC2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O
InChIInChI=1S/C13H18F3N3O3/c1-8-2-4-12(5-3-8)10(21)19(11(22)18-12)6-9(20)17-7-13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,22)
InChIKeyJTYATNIOPWAGGQ-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.17
Rot. Bonds3

About 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 9207452) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID9207452
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O
InChIInChI=1S/C13H18F3N3O3/c1-8-2-4-12(5-3-8)10(21)19(11(22)18-12)6-9(20)17-7-13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,22)
InChIKeyJTYATNIOPWAGGQ-UHFFFAOYSA-N
XLogP1.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 9207452) is 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide is CC1CCC2(CC1)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O.
What is the InChIKey of 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JTYATNIOPWAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-8-2-4-12(5-3-8)10(21)19(11(22)18-12)6-9(20)17-7-13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,22).
What are the key properties of 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 321.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 9207452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).