[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol

C25H27F3N4O4 — CID 171066712

About [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol

[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol (PubChem CID 171066712) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

• Compound Name: [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
• PubChem CID: 171066712
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
• SMILES: OCc1cc(CNCCCCOCCOc2cc(-c3cnoc3)cc3[nH]ncc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27F3N4O4/c26-25(27,28)21-8-17(7-18(9-21)15-33)12-29-3-1-2-4-34-5-6-35-24-11-19(20-13-31-36-16-20)10-23-22(24)14-30-32-23/h7-11,13-14,16,29,33H,1-6,12,15H2,(H,30,32)
• InChIKey: AHUINIMKZPEWGA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 105.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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 [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?

The IUPAC name of [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol (CID 171066712) is [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol.

What is the SMILES notation for [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?

The canonical SMILES for [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol is OCc1cc(CNCCCCOCCOc2cc(-c3cnoc3)cc3[nH]ncc23)cc(C(F)(F)F)c1.

What is the InChIKey of [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?

The InChIKey is AHUINIMKZPEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c26-25(27,28)21-8-17(7-18(9-21)15-33)12-29-3-1-2-4-34-5-6-35-24-11-19(20-13-31-36-16-20)10-23-22(24)14-30-32-23/h7-11,13-14,16,29,33H,1-6,12,15H2,(H,30,32).

What are the key properties of [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?

[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 504.51 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 171066712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).