N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide

C20H25F3N6O5S — CID 162577307

About N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide

N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide (PubChem CID 162577307) has the molecular formula C20H25F3N6O5S and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
• PubChem CID: 162577307
• Molecular Formula: C20H25F3N6O5S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
• SMILES: C/N=C(\N)NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c1=O
• InChI: InChI=1S/C20H25F3N6O5S/c1-13-6-7-16(18(31)29(13)11-17(30)26-8-9-34-27-19(24)25-2)28-35(32,33)12-14-4-3-5-15(10-14)20(21,22)23/h3-7,10,28H,8-9,11-12H2,1-2H3,(H,26,30)(H3,24,25,27)
• InChIKey: FZOVFTMUPYWYEU-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 156.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?

The IUPAC name of N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide (CID 162577307) is N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide.

What is the SMILES notation for N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?

The canonical SMILES for N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide is C/N=C(\N)NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c1=O.

What is the InChIKey of N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?

The InChIKey is FZOVFTMUPYWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O5S/c1-13-6-7-16(18(31)29(13)11-17(30)26-8-9-34-27-19(24)25-2)28-35(32,33)12-14-4-3-5-15(10-14)20(21,22)23/h3-7,10,28H,8-9,11-12H2,1-2H3,(H,26,30)(H3,24,25,27).

What are the key properties of N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?

N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide has a molecular weight of 518.52 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide is sourced from PubChem (CID 162577307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).