1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide

C24H27FN8O4 — CID 87800280

About 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 87800280) has the molecular formula C24H27FN8O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide
• PubChem CID: 87800280
• Molecular Formula: C24H27FN8O4
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.21
• IUPAC Name: 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide
• SMILES: CCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccc4c(c3)nnn4C)nn2)c(OCCOCCF)c1
• InChI: InChI=1S/C24H27FN8O4/c1-3-26-23(34)17-5-7-21(22(13-17)37-11-10-36-9-8-25)33-15-19(29-31-33)24(35)27-14-16-4-6-20-18(12-16)28-30-32(20)2/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,34)(H,27,35)
• InChIKey: SXPJZIBTLLNCEI-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	1.59
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-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide (CID 87800280) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccc4c(c3)nnn4C)nn2)c(OCCOCCF)c1.

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

The InChIKey is SXPJZIBTLLNCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O4/c1-3-26-23(34)17-5-7-21(22(13-17)37-11-10-36-9-8-25)33-15-19(29-31-33)24(35)27-14-16-4-6-20-18(12-16)28-30-32(20)2/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,34)(H,27,35).

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

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 1.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 87800280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).