N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide

C26H22F5N3O2 — CID 42868873

About N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 42868873) has the molecular formula C26H22F5N3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 42868873
• Molecular Formula: C26H22F5N3O2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(N2CCCN(Cc3c(F)cccc3F)C2=O)c(NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H22F5N3O2/c1-16-9-10-23(22(13-16)32-24(35)17-5-2-6-18(14-17)26(29,30)31)34-12-4-11-33(25(34)36)15-19-20(27)7-3-8-21(19)28/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,32,35)
• InChIKey: VSZOKSCHMMMOPO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide (CID 42868873) is N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(N2CCCN(Cc3c(F)cccc3F)C2=O)c(NC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VSZOKSCHMMMOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2/c1-16-9-10-23(22(13-16)32-24(35)17-5-2-6-18(14-17)26(29,30)31)34-12-4-11-33(25(34)36)15-19-20(27)7-3-8-21(19)28/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,32,35).

What are the key properties of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 503.47 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42868873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).