3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

C26H23F4N3O3 — CID 46070442

About 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46070442) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 46070442
• Molecular Formula: C26H23F4N3O3
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: Cc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NC(=O)c2cccc(F)c2)c1
• InChI: InChI=1S/C26H23F4N3O3/c1-17-9-10-23(22(13-17)31-24(34)19-6-3-7-20(27)15-19)33-12-4-11-32(25(33)35)16-18-5-2-8-21(14-18)36-26(28,29)30/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,31,34)
• InChIKey: CVPFGCANTGRZBD-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

The IUPAC name of 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 46070442) is 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

The canonical SMILES for 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NC(=O)c2cccc(F)c2)c1.

What is the InChIKey of 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

The InChIKey is CVPFGCANTGRZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-17-9-10-23(22(13-17)31-24(34)19-6-3-7-20(27)15-19)33-12-4-11-32(25(33)35)16-18-5-2-8-21(14-18)36-26(28,29)30/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,31,34).

What are the key properties of 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 501.48 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46070442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).