N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide

C40H36F4N8O9 — CID 68704406

About N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide

N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 68704406) has the molecular formula C40H36F4N8O9 and a molecular weight of 848.77 g/mol. Its IUPAC name is N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
• PubChem CID: 68704406
• Molecular Formula: C40H36F4N8O9
• Molecular Weight: 848.77 g/mol
• Exact Mass: 848.25
• IUPAC Name: N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
• SMILES: COc1cc(F)c(F)cc1Cn1c(=O)c(OC)nn(-c2ccc(F)c(NC(C)=O)c2)c1=O.COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(CCc2ccccc2)c1=O
• InChI: InChI=1S/C20H17F3N4O5.C20H19FN4O4/c1-10(28)24-16-7-12(4-5-13(16)21)27-20(30)26(19(29)18(25-27)32-3)9-11-6-14(22)15(23)8-17(11)31-2;1-13(26)22-17-12-15(8-9-16(17)21)25-20(28)24(19(27)18(23-25)29-2)11-10-14-6-4-3-5-7-14/h4-8H,9H2,1-3H3,(H,24,28);3-9,12H,10-11H2,1-2H3,(H,22,26)
• InChIKey: IAKIQCQGAWNXIY-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 199.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.77
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?

The IUPAC name of N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide (CID 68704406) is N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?

The canonical SMILES for N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide is COc1cc(F)c(F)cc1Cn1c(=O)c(OC)nn(-c2ccc(F)c(NC(C)=O)c2)c1=O.COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(CCc2ccccc2)c1=O.

What is the InChIKey of N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?

The InChIKey is IAKIQCQGAWNXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5.C20H19FN4O4/c1-10(28)24-16-7-12(4-5-13(16)21)27-20(30)26(19(29)18(25-27)32-3)9-11-6-14(22)15(23)8-17(11)31-2;1-13(26)22-17-12-15(8-9-16(17)21)25-20(28)24(19(27)18(23-25)29-2)11-10-14-6-4-3-5-7-14/h4-8H,9H2,1-3H3,(H,24,28);3-9,12H,10-11H2,1-2H3,(H,22,26).

What are the key properties of N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?

N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 848.77 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 68704406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).