2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide

C15H16F3N3O6 — CID 54316676

About 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide

2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide (PubChem CID 54316676) has the molecular formula C15H16F3N3O6 and a molecular weight of 391.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
• PubChem CID: 54316676
• Molecular Formula: C15H16F3N3O6
• Molecular Weight: 391.30 g/mol
• Exact Mass: 391.10
• IUPAC Name: 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
• SMILES: O=C(NCC#Cc1cn(CC2CC(O)C(CO)O2)c(=O)[nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O6/c16-15(17,18)13(25)19-3-1-2-8-5-21(14(26)20-12(8)24)6-9-4-10(23)11(7-22)27-9/h5,9-11,22-23H,3-4,6-7H2,(H,19,25)(H,20,24,26)
• InChIKey: SORREWLCWJMLAV-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.30
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide (CID 54316676) is 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide is O=C(NCC#Cc1cn(CC2CC(O)C(CO)O2)c(=O)[nH]c1=O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The InChIKey is SORREWLCWJMLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O6/c16-15(17,18)13(25)19-3-1-2-8-5-21(14(26)20-12(8)24)6-9-4-10(23)11(7-22)27-9/h5,9-11,22-23H,3-4,6-7H2,(H,19,25)(H,20,24,26).

What are the key properties of 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?

2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide has a molecular weight of 391.30 g/mol, XLogP of -1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 54316676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).