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

C30H31F3N4O4 — CID 4642874

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

4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 4642874) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 4642874
• Molecular Formula: C30H31F3N4O4
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2ccc(-n3nc(OCCOCC)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C30H31F3N4O4/c1-3-5-18-40-26-16-8-22(9-17-26)28(38)34-24-12-14-25(15-13-24)37-27(35-29(36-37)41-20-19-39-4-2)21-6-10-23(11-7-21)30(31,32)33/h6-17H,3-5,18-20H2,1-2H3,(H,34,38)
• InChIKey: IGEHYQUYZLMLBU-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	6.80
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 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 4642874) is 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

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

The canonical SMILES for 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(-n3nc(OCCOCC)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1.

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

The InChIKey is IGEHYQUYZLMLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-3-5-18-40-26-16-8-22(9-17-26)28(38)34-24-12-14-25(15-13-24)37-27(35-29(36-37)41-20-19-39-4-2)21-6-10-23(11-7-21)30(31,32)33/h6-17H,3-5,18-20H2,1-2H3,(H,34,38).

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

4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 4642874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).