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

C27H27F2N3O2 — CID 42868984

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

2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 42868984) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 42868984
• Molecular Formula: C27H27F2N3O2
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: Cc1cc(C)c(CN2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cc3)C2=O)c(C)c1
• InChI: InChI=1S/C27H27F2N3O2/c1-17-13-18(2)24(19(3)14-17)16-31-11-4-12-32(27(31)34)22-8-6-21(7-9-22)30-26(33)23-10-5-20(28)15-25(23)29/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,30,33)
• InChIKey: PPQFDVYDFSHOEL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 42868984) is 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide is Cc1cc(C)c(CN2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cc3)C2=O)c(C)c1.

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

The InChIKey is PPQFDVYDFSHOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-17-13-18(2)24(19(3)14-17)16-31-11-4-12-32(27(31)34)22-8-6-21(7-9-22)30-26(33)23-10-5-20(28)15-25(23)29/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,30,33).

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

2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 463.53 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[4-[2-oxo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 42868984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).