2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C29H33FN2O4 — CID 19740089

About 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740089) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19740089
• Molecular Formula: C29H33FN2O4
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CC(C)CCc1c(F)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C29H33FN2O4/c1-19(2)12-17-25-26(30)32(27(33)22-8-4-3-5-9-22)29(36)31(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)28(34)35/h6-7,10-11,13-16,19,22H,3-5,8-9,12,17-18H2,1-2H3,(H,34,35)
• InChIKey: WHPNPGNPLGPFSP-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740089) is 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(F)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is WHPNPGNPLGPFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-19(2)12-17-25-26(30)32(27(33)22-8-4-3-5-9-22)29(36)31(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)28(34)35/h6-7,10-11,13-16,19,22H,3-5,8-9,12,17-18H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 492.59 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).