N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide

C26H25F2N3O3 — CID 42868886

About N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide (PubChem CID 42868886) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide
• PubChem CID: 42868886
• Molecular Formula: C26H25F2N3O3
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.19
• IUPAC Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1
• InChI: InChI=1S/C26H25F2N3O3/c1-17-4-11-24(23(14-17)29-25(32)19-6-8-20(34-2)9-7-19)31-13-3-12-30(26(31)33)16-18-5-10-21(27)22(28)15-18/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,29,32)
• InChIKey: AJHCIRDSDZYOKB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide?

The IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide (CID 42868886) is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1.

What is the InChIKey of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide?

The InChIKey is AJHCIRDSDZYOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-17-4-11-24(23(14-17)29-25(32)19-6-8-20(34-2)9-7-19)31-13-3-12-30(26(31)33)16-18-5-10-21(27)22(28)15-18/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,29,32).

What are the key properties of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide?

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide has a molecular weight of 465.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 42868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).