4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

C30H32FN7O — CID 54491857

About 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 54491857) has the molecular formula C30H32FN7O and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 54491857
• Molecular Formula: C30H32FN7O
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.27
• IUPAC Name: 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(F)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H32FN7O/c1-5-6-9-22-19-38(27-24(30(2,3)4)11-7-12-25(27)31)29(39)37(22)18-20-13-15-21(16-14-20)26-23(10-8-17-32-26)28-33-35-36-34-28/h7-8,10-17,19H,5-6,9,18H2,1-4H3,(H,33,34,35,36)
• InChIKey: XWHHVAFXUCKFIK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (CID 54491857) is 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(F)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The InChIKey is XWHHVAFXUCKFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-5-6-9-22-19-38(27-24(30(2,3)4)11-7-12-25(27)31)29(39)37(22)18-20-13-15-21(16-14-20)26-23(10-8-17-32-26)28-33-35-36-34-28/h7-8,10-17,19H,5-6,9,18H2,1-4H3,(H,33,34,35,36).

What are the key properties of 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 525.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54491857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).