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

C29H30FN7O — CID 54357500

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

4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 54357500) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54357500
• Molecular Formula: C29H30FN7O
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.25
• IUPAC Name: 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(F)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C29H30FN7O/c1-4-5-9-22-18-37(27-23(19(2)3)12-8-13-26(27)30)29(38)36(22)17-21-15-14-20(16-31-21)24-10-6-7-11-25(24)28-32-34-35-33-28/h6-8,10-16,18-19H,4-5,9,17H2,1-3H3,(H,32,33,34,35)
• InChIKey: UKCZQRBQOSFLSV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 54357500) is 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(F)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.

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

The InChIKey is UKCZQRBQOSFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-4-5-9-22-18-37(27-23(19(2)3)12-8-13-26(27)30)29(38)36(22)17-21-15-14-20(16-31-21)24-10-6-7-11-25(24)28-32-34-35-33-28/h6-8,10-16,18-19H,4-5,9,17H2,1-3H3,(H,32,33,34,35).

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

4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 511.61 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54357500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).