1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide

C26H26F4N8O4 — CID 87799945

About 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide

1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 87799945) has the molecular formula C26H26F4N8O4 and a molecular weight of 590.54 g/mol. Its IUPAC name is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide
• PubChem CID: 87799945
• Molecular Formula: C26H26F4N8O4
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.20
• IUPAC Name: 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide
• SMILES: Cc1nn(-c2ccccc2)nc1CNC(=O)c1cn(-c2ccc(C(=O)NCC(F)(F)F)cc2OCCOCCF)nn1
• InChI: InChI=1S/C26H26F4N8O4/c1-17-20(35-38(34-17)19-5-3-2-4-6-19)14-31-25(40)21-15-37(36-33-21)22-8-7-18(24(39)32-16-26(28,29)30)13-23(22)42-12-11-41-10-9-27/h2-8,13,15H,9-12,14,16H2,1H3,(H,31,40)(H,32,39)
• InChIKey: XTMRIDMQISMBCU-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide (CID 87799945) is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1CNC(=O)c1cn(-c2ccc(C(=O)NCC(F)(F)F)cc2OCCOCCF)nn1.

What is the InChIKey of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide?

The InChIKey is XTMRIDMQISMBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N8O4/c1-17-20(35-38(34-17)19-5-3-2-4-6-19)14-31-25(40)21-15-37(36-33-21)22-8-7-18(24(39)32-16-26(28,29)30)13-23(22)42-12-11-41-10-9-27/h2-8,13,15H,9-12,14,16H2,1H3,(H,31,40)(H,32,39).

What are the key properties of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide?

1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 87799945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).