N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide

C28H35F3N4O2 — CID 42665173

About N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide

N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide (PubChem CID 42665173) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide.

Molecular Properties

• Compound Name: N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide
• PubChem CID: 42665173
• Molecular Formula: C28H35F3N4O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)Nc1ccc(-n2nc(OC)nc2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H35F3N4O2/c1-3-4-5-6-7-8-9-10-11-15-25(36)32-23-16-18-24(19-17-23)35-26(33-27(34-35)37-2)21-13-12-14-22(20-21)28(29,30)31/h12-14,16-20H,3-11,15H2,1-2H3,(H,32,36)
• InChIKey: UJEBZYCHUZXEHJ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide (CID 42665173) is N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide.

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

The canonical SMILES for N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide is CCCCCCCCCCCC(=O)Nc1ccc(-n2nc(OC)nc2-c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is UJEBZYCHUZXEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-3-4-5-6-7-8-9-10-11-15-25(36)32-23-16-18-24(19-17-23)35-26(33-27(34-35)37-2)21-13-12-14-22(20-21)28(29,30)31/h12-14,16-20H,3-11,15H2,1-2H3,(H,32,36).

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

N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide has a molecular weight of 516.61 g/mol, XLogP of 7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide is sourced from PubChem (CID 42665173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).