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

C25H23F2N3O2 — CID 46069931

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

2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46069931) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 46069931
• Molecular Formula: C25H23F2N3O2
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4c(F)cccc4F)c3)C2=O)cc1
• InChI: InChI=1S/C25H23F2N3O2/c1-17-9-11-18(12-10-17)16-29-13-4-14-30(25(29)32)20-6-2-5-19(15-20)28-24(31)23-21(26)7-3-8-22(23)27/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,28,31)
• InChIKey: CTMGZRZIKAXCNB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 46069931) is 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4c(F)cccc4F)c3)C2=O)cc1.

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

The InChIKey is CTMGZRZIKAXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c1-17-9-11-18(12-10-17)16-29-13-4-14-30(25(29)32)20-6-2-5-19(15-20)28-24(31)23-21(26)7-3-8-22(23)27/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,28,31).

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

2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 435.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46069931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).