4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C25H21FN4O4 — CID 46005408

About 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005408) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005408
• Molecular Formula: C25H21FN4O4
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.15
• IUPAC Name: 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1cccc(-n2nc(C(=O)NCc3ccc(F)cc3)c(=O)n(Cc3ccccc3)c2=O)c1
• InChI: InChI=1S/C25H21FN4O4/c1-34-21-9-5-8-20(14-21)30-25(33)29(16-18-6-3-2-4-7-18)24(32)22(28-30)23(31)27-15-17-10-12-19(26)13-11-17/h2-14H,15-16H2,1H3,(H,27,31)
• InChIKey: PXXPNLCLSCHPNO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005408) is 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1cccc(-n2nc(C(=O)NCc3ccc(F)cc3)c(=O)n(Cc3ccccc3)c2=O)c1.

What is the InChIKey of 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is PXXPNLCLSCHPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-34-21-9-5-8-20(14-21)30-25(33)29(16-18-6-3-2-4-7-18)24(32)22(28-30)23(31)27-15-17-10-12-19(26)13-11-17/h2-14H,15-16H2,1H3,(H,27,31).

What are the key properties of 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).