[2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

C42H37F3N6O — CID 57090795

About [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

[2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (PubChem CID 57090795) has the molecular formula C42H37F3N6O and a molecular weight of 698.79 g/mol. Its IUPAC name is [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
• PubChem CID: 57090795
• Molecular Formula: C42H37F3N6O
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.30
• IUPAC Name: [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
• SMILES: CCCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
• InChI: InChI=1S/C42H37F3N6O/c1-2-3-23-38-46-39(42(43,44)45)37(29-52)51(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)41(47-49-50-48-41)40(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,52H,2-3,23,28-29H2,1H3
• InChIKey: GCQUHVZUZDRNGK-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 87.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The IUPAC name of [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (CID 57090795) is [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.

What is the SMILES notation for [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The canonical SMILES for [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is CCCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1.

What is the InChIKey of [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The InChIKey is GCQUHVZUZDRNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F3N6O/c1-2-3-23-38-46-39(42(43,44)45)37(29-52)51(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)41(47-49-50-48-41)40(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,52H,2-3,23,28-29H2,1H3.

What are the key properties of [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

[2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol has a molecular weight of 698.79 g/mol, XLogP of 10.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 57090795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).