2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

C31H33F3N6O7 — CID 137058063

About 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 137058063) has the molecular formula C31H33F3N6O7 and a molecular weight of 658.63 g/mol. Its IUPAC name is 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 137058063
• Molecular Formula: C31H33F3N6O7
• Molecular Weight: 658.63 g/mol
• Exact Mass: 658.24
• IUPAC Name: 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2ccc(OCCOC)c(OCC)c2)c2nn(-c3ccccc3C(N)=O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C29H32N6O5.C2HF3O2/c1-3-39-25-17-20(12-13-24(25)40-15-14-38-2)22(16-18-8-10-19(11-9-18)26(30)31)28-33-29(37)35(34-28)23-7-5-4-6-21(23)27(32)36;3-2(4,5)1(6)7/h4-13,17,22H,3,14-16H2,1-2H3,(H3,30,31)(H2,32,36)(H,33,34,37);(H,6,7)
• InChIKey: MDORSGBKSQVQFC-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 208.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 137058063) is 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2ccc(OCCOC)c(OCC)c2)c2nn(-c3ccccc3C(N)=O)c(=O)[nH]2)cc1.

What is the InChIKey of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MDORSGBKSQVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5.C2HF3O2/c1-3-39-25-17-20(12-13-24(25)40-15-14-38-2)22(16-18-8-10-19(11-9-18)26(30)31)28-33-29(37)35(34-28)23-7-5-4-6-21(23)27(32)36;3-2(4,5)1(6)7/h4-13,17,22H,3,14-16H2,1-2H3,(H3,30,31)(H2,32,36)(H,33,34,37);(H,6,7).

What are the key properties of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 658.63 g/mol, XLogP of 3.38, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137058063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).