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

C14H14F3N3O6 — CID 134901966

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

2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide (PubChem CID 134901966) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
• PubChem CID: 134901966
• Molecular Formula: C14H14F3N3O6
• Molecular Weight: 377.28 g/mol
• Exact Mass: 377.08
• IUPAC Name: 2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
• SMILES: O=C(NCC#Cc1cn(C2C[C@H](O)C(CO)O2)c(=O)[nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O6/c15-14(16,17)12(24)18-3-1-2-7-5-20(13(25)19-11(7)23)10-4-8(22)9(6-21)26-10/h5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/t8-,9?,10?/m0/s1
• InChIKey: HCKMZBZCHQQZRJ-IDKOKCKLSA-N
• XLogP: -1.79
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.28
LogP ≤ 5	-1.79
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-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide (CID 134901966) is 2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide.

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

The canonical SMILES for 2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide is O=C(NCC#Cc1cn(C2C[C@H](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-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The InChIKey is HCKMZBZCHQQZRJ-IDKOKCKLSA-N. The full InChI is InChI=1S/C14H14F3N3O6/c15-14(16,17)12(24)18-3-1-2-7-5-20(13(25)19-11(7)23)10-4-8(22)9(6-21)26-10/h5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/t8-,9?,10?/m0/s1.

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

2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide has a molecular weight of 377.28 g/mol, XLogP of -1.79, 3 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-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 134901966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).