N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide

C39H41F3N8O8 — CID 137031395

About N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide (PubChem CID 137031395) has the molecular formula C39H41F3N8O8 and a molecular weight of 806.80 g/mol. Its IUPAC name is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide
• PubChem CID: 137031395
• Molecular Formula: C39H41F3N8O8
• Molecular Weight: 806.80 g/mol
• Exact Mass: 806.30
• IUPAC Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(Cc4ccc(C(=O)Nc5ccn(C6OC(CO)C(O)C6(F)F)c(=O)n5)cc4)CC3)c(F)c2)c(O)cc1O
• InChI: InChI=1S/C39H41F3N8O8/c1-21(2)26-16-27(30(53)17-29(26)52)34-45-46-38(57)50(34)25-8-7-24(28(40)15-25)19-48-13-11-47(12-14-48)18-22-3-5-23(6-4-22)35(55)43-32-9-10-49(37(56)44-32)36-39(41,42)33(54)31(20-51)58-36/h3-10,15-17,21,31,33,36,51-54H,11-14,18-20H2,1-2H3,(H,46,57)(H,43,44,55,56)
• InChIKey: VOZGWLSZUHWHEN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 211.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.80
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide (CID 137031395) is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(Cc4ccc(C(=O)Nc5ccn(C6OC(CO)C(O)C6(F)F)c(=O)n5)cc4)CC3)c(F)c2)c(O)cc1O.

What is the InChIKey of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?

The InChIKey is VOZGWLSZUHWHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N8O8/c1-21(2)26-16-27(30(53)17-29(26)52)34-45-46-38(57)50(34)25-8-7-24(28(40)15-25)19-48-13-11-47(12-14-48)18-22-3-5-23(6-4-22)35(55)43-32-9-10-49(37(56)44-32)36-39(41,42)33(54)31(20-51)58-36/h3-10,15-17,21,31,33,36,51-54H,11-14,18-20H2,1-2H3,(H,46,57)(H,43,44,55,56).

What are the key properties of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 806.80 g/mol, XLogP of 2.91, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 137031395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).