4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C29H33FN6O2 — CID 19740453

About 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740453) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19740453
• Molecular Formula: C29H33FN6O2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.26
• IUPAC Name: 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1c(CF)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H33FN6O2/c1-2-3-13-25-26(18-30)36(28(37)22-9-5-4-6-10-22)29(38)35(25)19-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-31-33-34-32-27/h7-8,11-12,14-17,22H,2-6,9-10,13,18-19H2,1H3,(H,31,32,33,34)
• InChIKey: IGKUFVXETBTDKA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 98.46 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	516.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740453) is 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCc1c(CF)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is IGKUFVXETBTDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-2-3-13-25-26(18-30)36(28(37)22-9-5-4-6-10-22)29(38)35(25)19-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-31-33-34-32-27/h7-8,11-12,14-17,22H,2-6,9-10,13,18-19H2,1H3,(H,31,32,33,34).

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

4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 516.62 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).