1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

C22H22F5N3O3 — CID 18426011

About 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (PubChem CID 18426011) has the molecular formula C22H22F5N3O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
• PubChem CID: 18426011
• Molecular Formula: C22H22F5N3O3
• Molecular Weight: 471.43 g/mol
• Exact Mass: 471.16
• IUPAC Name: 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
• SMILES: CCCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-n2cccc2C(=O)O)cc1
• InChI: InChI=1S/C22H22F5N3O3/c1-2-3-6-18-28-19(21(23,24)22(25,26)27)17(13-31)30(18)12-14-7-9-15(10-8-14)29-11-4-5-16(29)20(32)33/h4-5,7-11,31H,2-3,6,12-13H2,1H3,(H,32,33)
• InChIKey: LCKFZJKXXWHPPG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 80.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (CID 18426011) is 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is CCCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-n2cccc2C(=O)O)cc1.

What is the InChIKey of 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?

The InChIKey is LCKFZJKXXWHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3/c1-2-3-6-18-28-19(21(23,24)22(25,26)27)17(13-31)30(18)12-14-7-9-15(10-8-14)29-11-4-5-16(29)20(32)33/h4-5,7-11,31H,2-3,6,12-13H2,1H3,(H,32,33).

What are the key properties of 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?

1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 471.43 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 18426011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).