1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C24H25F4N5O5 — CID 87800807

About 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 87800807) has the molecular formula C24H25F4N5O5 and a molecular weight of 539.49 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 87800807
• Molecular Formula: C24H25F4N5O5
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.18
• IUPAC Name: 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: CCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)nn2)c(OCCOCCF)c1
• InChI: InChI=1S/C24H25F4N5O5/c1-2-29-22(34)17-5-8-20(21(13-17)37-12-11-36-10-9-25)33-15-19(31-32-33)23(35)30-14-16-3-6-18(7-4-16)38-24(26,27)28/h3-8,13,15H,2,9-12,14H2,1H3,(H,29,34)(H,30,35)
• InChIKey: OOFYDFFBRLOXTL-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 87800807) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)nn2)c(OCCOCCF)c1.

What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is OOFYDFFBRLOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O5/c1-2-29-22(34)17-5-8-20(21(13-17)37-12-11-36-10-9-25)33-15-19(31-32-33)23(35)30-14-16-3-6-18(7-4-16)38-24(26,27)28/h3-8,13,15H,2,9-12,14H2,1H3,(H,29,34)(H,30,35).

What are the key properties of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 3.21, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 87800807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).