4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline

C25H23F3N6O2 — CID 135510025

About 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline

4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 135510025) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline
• PubChem CID: 135510025
• Molecular Formula: C25H23F3N6O2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline
• SMILES: FC(F)(F)Oc1ccc2[nH]c(-c3nc(CNc4ccc(CCCCn5ccnn5)cc4)co3)cc2c1
• InChI: InChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-8-9-22-18(13-21)14-23(32-22)24-31-20(16-35-24)15-29-19-6-4-17(5-7-19)3-1-2-11-34-12-10-30-33-34/h4-10,12-14,16,29,32H,1-3,11,15H2
• InChIKey: HPRPDEANHUQDGJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?

The IUPAC name of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline (CID 135510025) is 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline.

What is the SMILES notation for 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?

The canonical SMILES for 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline is FC(F)(F)Oc1ccc2[nH]c(-c3nc(CNc4ccc(CCCCn5ccnn5)cc4)co3)cc2c1.

What is the InChIKey of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?

The InChIKey is HPRPDEANHUQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-8-9-22-18(13-21)14-23(32-22)24-31-20(16-35-24)15-29-19-6-4-17(5-7-19)3-1-2-11-34-12-10-30-33-34/h4-10,12-14,16,29,32H,1-3,11,15H2.

What are the key properties of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?

4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 496.49 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 135510025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).