[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate

C36H46F6N2O4 — CID 162608919

About [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate

[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate (PubChem CID 162608919) has the molecular formula C36H46F6N2O4 and a molecular weight of 684.76 g/mol. Its IUPAC name is [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate.

Molecular Properties

• Compound Name: [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
• PubChem CID: 162608919
• Molecular Formula: C36H46F6N2O4
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.34
• IUPAC Name: [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C(C)(C)C(C)(N)CC(C)(C)N)C4C(F)(F)F)cc3o2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H46F6N2O4/c1-7-8-9-10-21-11-14-24(25(17-21)35(37,38)39)29-18-22-12-13-23(19-28(22)47-29)46-26-15-16-27(30(26)36(40,41)42)48-31(45)33(4,5)34(6,44)20-32(2,3)43/h11-14,17-19,26-27,30H,7-10,15-16,20,43-44H2,1-6H3
• InChIKey: WETDUVIAXXNKER-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
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 [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The IUPAC name of [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate (CID 162608919) is [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate.

What is the SMILES notation for [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The canonical SMILES for [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate is CCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C(C)(C)C(C)(N)CC(C)(C)N)C4C(F)(F)F)cc3o2)c(C(F)(F)F)c1.

What is the InChIKey of [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The InChIKey is WETDUVIAXXNKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F6N2O4/c1-7-8-9-10-21-11-14-24(25(17-21)35(37,38)39)29-18-22-12-13-23(19-28(22)47-29)46-26-15-16-27(30(26)36(40,41)42)48-31(45)33(4,5)34(6,44)20-32(2,3)43/h11-14,17-19,26-27,30H,7-10,15-16,20,43-44H2,1-6H3.

What are the key properties of [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate has a molecular weight of 684.76 g/mol, XLogP of 9.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate is sourced from PubChem (CID 162608919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).