N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

C26H23F3N4O4 — CID 42810019

About N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42810019) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 42810019
• Molecular Formula: C26H23F3N4O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.17
• IUPAC Name: N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: COCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
• InChI: InChI=1S/C26H23F3N4O4/c1-35-14-15-37-25-31-23(17-8-12-22(36-2)13-9-17)33(32-25)21-5-3-4-20(16-21)30-24(34)18-6-10-19(11-7-18)26(27,28)29/h3-13,16H,14-15H2,1-2H3,(H,30,34)
• InChIKey: CFFBOHMRJIBLHP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42810019) is N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is COCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1.

What is the InChIKey of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is CFFBOHMRJIBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-35-14-15-37-25-31-23(17-8-12-22(36-2)13-9-17)33(32-25)21-5-3-4-20(16-21)30-24(34)18-6-10-19(11-7-18)26(27,28)29/h3-13,16H,14-15H2,1-2H3,(H,30,34).

What are the key properties of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 512.49 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42810019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).