[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium

C28H32ClF3N3O3+ — CID 176678092

About [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium

[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium (PubChem CID 176678092) has the molecular formula C28H32ClF3N3O3+ and a molecular weight of 551.03 g/mol. Its IUPAC name is [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium.

Molecular Properties

• Compound Name: [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium
• PubChem CID: 176678092
• Molecular Formula: C28H32ClF3N3O3+
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.21
• IUPAC Name: [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium
• SMILES: CC1(O)CC(n2cnc3cc(OCCN4CCC5(CC4)c4cc(Cl)ccc4CC5[OH2+])cc(C(F)(F)F)c32)C1
• InChI: InChI=1S/C28H31ClF3N3O3/c1-26(37)14-19(15-26)35-16-33-23-13-20(12-22(25(23)35)28(30,31)32)38-9-8-34-6-4-27(5-7-34)21-11-18(29)3-2-17(21)10-24(27)36/h2-3,11-13,16,19,24,36-37H,4-10,14-15H2,1H3/p+1
• InChIKey: BLJZIOXEDVLPGG-UHFFFAOYSA-O
• XLogP: 4.86
• TPSA: 73.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium?

The IUPAC name of [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium (CID 176678092) is [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium.

What is the SMILES notation for [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium?

The canonical SMILES for [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium is CC1(O)CC(n2cnc3cc(OCCN4CCC5(CC4)c4cc(Cl)ccc4CC5[OH2+])cc(C(F)(F)F)c32)C1.

What is the InChIKey of [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium?

The InChIKey is BLJZIOXEDVLPGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31ClF3N3O3/c1-26(37)14-19(15-26)35-16-33-23-13-20(12-22(25(23)35)28(30,31)32)38-9-8-34-6-4-27(5-7-34)21-11-18(29)3-2-17(21)10-24(27)36/h2-3,11-13,16,19,24,36-37H,4-10,14-15H2,1H3/p+1.

What are the key properties of [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium?

[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium has a molecular weight of 551.03 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium is sourced from PubChem (CID 176678092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).