N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide

C24H26F3N5O5 — CID 87800032

About N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide

N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide (PubChem CID 87800032) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
• PubChem CID: 87800032
• Molecular Formula: C24H26F3N5O5
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
• SMILES: CCNC(=O)c1ccc(-n2cc(C(=O)NCc3cccc(OC(F)F)c3)nn2)c(OCCOCCF)c1
• InChI: InChI=1S/C24H26F3N5O5/c1-2-28-22(33)17-6-7-20(21(13-17)36-11-10-35-9-8-25)32-15-19(30-31-32)23(34)29-14-16-4-3-5-18(12-16)37-24(26)27/h3-7,12-13,15,24H,2,8-11,14H2,1H3,(H,28,33)(H,29,34)
• InChIKey: BRLTVQYZWFAKOS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	2.91
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 N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide (CID 87800032) is N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCc3cccc(OC(F)F)c3)nn2)c(OCCOCCF)c1.

What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

The InChIKey is BRLTVQYZWFAKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O5/c1-2-28-22(33)17-6-7-20(21(13-17)36-11-10-35-9-8-25)32-15-19(30-31-32)23(34)29-14-16-4-3-5-18(12-16)37-24(26)27/h3-7,12-13,15,24H,2,8-11,14H2,1H3,(H,28,33)(H,29,34).

What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 2.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87800032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).