2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

C25H23F2N3O3 — CID 46069597

About 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46069597) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 46069597
• Molecular Formula: C25H23F2N3O3
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: COc1ccc(CN2CCCN(c3ccc(NC(=O)c4c(F)cccc4F)cc3)C2=O)cc1
• InChI: InChI=1S/C25H23F2N3O3/c1-33-20-12-6-17(7-13-20)16-29-14-3-15-30(25(29)32)19-10-8-18(9-11-19)28-24(31)23-21(26)4-2-5-22(23)27/h2,4-13H,3,14-16H2,1H3,(H,28,31)
• InChIKey: NVXZCKPXQJBRSJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 46069597) is 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is COc1ccc(CN2CCCN(c3ccc(NC(=O)c4c(F)cccc4F)cc3)C2=O)cc1.

What is the InChIKey of 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The InChIKey is NVXZCKPXQJBRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-33-20-12-6-17(7-13-20)16-29-14-3-15-30(25(29)32)19-10-8-18(9-11-19)28-24(31)23-21(26)4-2-5-22(23)27/h2,4-13H,3,14-16H2,1H3,(H,28,31).

What are the key properties of 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 451.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46069597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).