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

C22H23F4N7O4 — CID 87800170

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

1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide (PubChem CID 87800170) has the molecular formula C22H23F4N7O4 and a molecular weight of 525.46 g/mol. Its IUPAC name is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
• PubChem CID: 87800170
• Molecular Formula: C22H23F4N7O4
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
• SMILES: Cc1cnc(CNC(=O)c2cn(-c3ccc(C(=O)NCC(F)(F)F)cc3OCCOCCF)nn2)cn1
• InChI: InChI=1S/C22H23F4N7O4/c1-14-9-28-16(10-27-14)11-29-21(35)17-12-33(32-31-17)18-3-2-15(20(34)30-13-22(24,25)26)8-19(18)37-7-6-36-5-4-23/h2-3,8-10,12H,4-7,11,13H2,1H3,(H,29,35)(H,30,34)
• InChIKey: YXTUMSAQNRSIPE-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylpyrazin-2-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide (CID 87800170) is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-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-methylpyrazin-2-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide is Cc1cnc(CNC(=O)c2cn(-c3ccc(C(=O)NCC(F)(F)F)cc3OCCOCCF)nn2)cn1.

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

The InChIKey is YXTUMSAQNRSIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7O4/c1-14-9-28-16(10-27-14)11-29-21(35)17-12-33(32-31-17)18-3-2-15(20(34)30-13-22(24,25)26)8-19(18)37-7-6-36-5-4-23/h2-3,8-10,12H,4-7,11,13H2,1H3,(H,29,35)(H,30,34).

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

1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 525.46 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylpyrazin-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 87800170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).