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

C26H25F2N3O3 — CID 42868883

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

N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide (PubChem CID 42868883) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
• PubChem CID: 42868883
• Molecular Formula: C26H25F2N3O3
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.19
• IUPAC Name: N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(F)cc3F)C2=O)c1
• InChI: InChI=1S/C26H25F2N3O3/c1-17-7-10-24(23(13-17)29-25(32)18-5-3-6-21(14-18)34-2)31-12-4-11-30(26(31)33)16-19-8-9-20(27)15-22(19)28/h3,5-10,13-15H,4,11-12,16H2,1-2H3,(H,29,32)
• InChIKey: KACRIKKORUOKDP-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-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide?

The IUPAC name of N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide (CID 42868883) is N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(F)cc3F)C2=O)c1.

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

The InChIKey is KACRIKKORUOKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-17-7-10-24(23(13-17)29-25(32)18-5-3-6-21(14-18)34-2)31-12-4-11-30(26(31)33)16-19-8-9-20(27)15-22(19)28/h3,5-10,13-15H,4,11-12,16H2,1-2H3,(H,29,32).

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

N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-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-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 42868883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).