2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide

C16H24F3N3O4 — CID 58979958

IUPAC2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide
SMILESCCC(O)Cn1ccc(=O)n(CCCCCCNC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C16H24F3N3O4/c1-2-12(23)11-21-10-7-13(24)22(15(21)26)9-6-4-3-5-8-20-14(25)16(17,18)19/h7,10,12,23H,2-6,8-9,11H2,1H3,(H,20,25)
InChIKeyXGXAGGNKZBUICL-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.02
Rot. Bonds10

About 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide

2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide (PubChem CID 58979958) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide
PubChem CID58979958
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide
SMILESCCC(O)Cn1ccc(=O)n(CCCCCCNC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C16H24F3N3O4/c1-2-12(23)11-21-10-7-13(24)22(15(21)26)9-6-4-3-5-8-20-14(25)16(17,18)19/h7,10,12,23H,2-6,8-9,11H2,1H3,(H,20,25)
InChIKeyXGXAGGNKZBUICL-UHFFFAOYSA-N
XLogP1.02
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide (CID 58979958) is 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide is CCC(O)Cn1ccc(=O)n(CCCCCCNC(=O)C(F)(F)F)c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide?
The InChIKey is XGXAGGNKZBUICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O4/c1-2-12(23)11-21-10-7-13(24)22(15(21)26)9-6-4-3-5-8-20-14(25)16(17,18)19/h7,10,12,23H,2-6,8-9,11H2,1H3,(H,20,25).
What are the key properties of 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide?
2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide has a molecular weight of 379.38 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[6-[3-(2-hydroxybutyl)-2,6-dioxopyrimidin-1-yl]hexyl]acetamide is sourced from PubChem (CID 58979958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).