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

C28H27F3N4O3 — CID 42777246

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

N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 42777246) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
• PubChem CID: 42777246
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)Nc1ccc(-n2nc(OCCOC)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C28H27F3N4O3/c1-3-24(19-7-5-4-6-8-19)26(36)32-22-13-15-23(16-14-22)35-25(33-27(34-35)38-18-17-37-2)20-9-11-21(12-10-20)28(29,30)31/h4-16,24H,3,17-18H2,1-2H3,(H,32,36)
• InChIKey: BVOVPZVRVDWHDC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?

The IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide (CID 42777246) is N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide.

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

The canonical SMILES for N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(-n2nc(OCCOC)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.

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

The InChIKey is BVOVPZVRVDWHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-3-24(19-7-5-4-6-8-19)26(36)32-22-13-15-23(16-14-22)35-25(33-27(34-35)38-18-17-37-2)20-9-11-21(12-10-20)28(29,30)31/h4-16,24H,3,17-18H2,1-2H3,(H,32,36).

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

N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 524.54 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 42777246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).