2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide

C27H26F3N3O4 — CID 46070023

About 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide

2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide (PubChem CID 46070023) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide
• PubChem CID: 46070023
• Molecular Formula: C27H26F3N3O4
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide
• SMILES: COc1cccc(CC(=O)Nc2cccc(N3CCCN(Cc4cccc(OC(F)(F)F)c4)C3=O)c2)c1
• InChI: InChI=1S/C27H26F3N3O4/c1-36-23-10-2-6-19(14-23)16-25(34)31-21-8-4-9-22(17-21)33-13-5-12-32(26(33)35)18-20-7-3-11-24(15-20)37-27(28,29)30/h2-4,6-11,14-15,17H,5,12-13,16,18H2,1H3,(H,31,34)
• InChIKey: CLGBHKHXIYAUNX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide (CID 46070023) is 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide is COc1cccc(CC(=O)Nc2cccc(N3CCCN(Cc4cccc(OC(F)(F)F)c4)C3=O)c2)c1.

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

The InChIKey is CLGBHKHXIYAUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-36-23-10-2-6-19(14-23)16-25(34)31-21-8-4-9-22(17-21)33-13-5-12-32(26(33)35)18-20-7-3-11-24(15-20)37-27(28,29)30/h2-4,6-11,14-15,17H,5,12-13,16,18H2,1H3,(H,31,34).

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

2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide has a molecular weight of 513.52 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide is sourced from PubChem (CID 46070023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).