[2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate

C28H26F4N6O5 — CID 140522254

About [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate

[2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate (PubChem CID 140522254) has the molecular formula C28H26F4N6O5 and a molecular weight of 602.55 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 140522254
• Molecular Formula: C28H26F4N6O5
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.19
• IUPAC Name: [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3OC)c(=O)[nH]2)c2cc(C)cc(OCC)c2F)cc1OC(=O)C(F)(F)F
• InChI: InChI=1S/C28H26F4N6O5/c1-4-42-21-12-14(2)11-17(22(21)29)23(25-36-27(40)38(37-25)18-7-5-6-8-19(18)41-3)35-15-9-10-16(24(33)34)20(13-15)43-26(39)28(30,31)32/h5-13,23,35H,4H2,1-3H3,(H3,33,34)(H,36,37,40)
• InChIKey: TVYMDRZLMJIFAH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 157.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate (CID 140522254) is [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3OC)c(=O)[nH]2)c2cc(C)cc(OCC)c2F)cc1OC(=O)C(F)(F)F.

What is the InChIKey of [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is TVYMDRZLMJIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O5/c1-4-42-21-12-14(2)11-17(22(21)29)23(25-36-27(40)38(37-25)18-7-5-6-8-19(18)41-3)35-15-9-10-16(24(33)34)20(13-15)43-26(39)28(30,31)32/h5-13,23,35H,4H2,1-3H3,(H3,33,34)(H,36,37,40).

What are the key properties of [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate?

[2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 602.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(3-ethoxy-2-fluoro-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140522254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).