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

C20H21F3N4O9 — CID 88967462

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

2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide (PubChem CID 88967462) has the molecular formula C20H21F3N4O9 and a molecular weight of 518.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide
• PubChem CID: 88967462
• Molecular Formula: C20H21F3N4O9
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide
• SMILES: O=C(NCc1ccc(COCc2cn([C@H]3CC(O)[C@@H](CO)O3)c(=O)[nH]c2=O)c([N+](=O)[O-])c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O9/c21-20(22,23)18(31)24-5-10-1-2-11(13(3-10)27(33)34)8-35-9-12-6-26(19(32)25-17(12)30)16-4-14(29)15(7-28)36-16/h1-3,6,14-16,28-29H,4-5,7-9H2,(H,24,31)(H,25,30,32)/t14?,15-,16-/m1/s1
• InChIKey: YEJIDFUCYSKDOC-ANGDWKNPSA-N
• XLogP: -0.02
• TPSA: 186.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide (CID 88967462) is 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide is O=C(NCc1ccc(COCc2cn([C@H]3CC(O)[C@@H](CO)O3)c(=O)[nH]c2=O)c([N+](=O)[O-])c1)C(F)(F)F.

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

The InChIKey is YEJIDFUCYSKDOC-ANGDWKNPSA-N. The full InChI is InChI=1S/C20H21F3N4O9/c21-20(22,23)18(31)24-5-10-1-2-11(13(3-10)27(33)34)8-35-9-12-6-26(19(32)25-17(12)30)16-4-14(29)15(7-28)36-16/h1-3,6,14-16,28-29H,4-5,7-9H2,(H,24,31)(H,25,30,32)/t14?,15-,16-/m1/s1.

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

2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide has a molecular weight of 518.40 g/mol, XLogP of -0.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide is sourced from PubChem (CID 88967462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).