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

C24H29F5N2O3 — CID 19072535

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

2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid (PubChem CID 19072535) has the molecular formula C24H29F5N2O3 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
• PubChem CID: 19072535
• Molecular Formula: C24H29F5N2O3
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
• SMILES: CCCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1
• InChI: InChI=1S/C24H29F5N2O3/c1-2-3-8-19-30-21(23(25,26)24(27,28)29)18(14-32)31(19)13-15-9-11-17(12-10-15)20(22(33)34)16-6-4-5-7-16/h9-12,16,20,32H,2-8,13-14H2,1H3,(H,33,34)
• InChIKey: DMIFYPLHFRRFSJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 75.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid (CID 19072535) is 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid.

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

The canonical SMILES for 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid is CCCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1.

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

The InChIKey is DMIFYPLHFRRFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F5N2O3/c1-2-3-8-19-30-21(23(25,26)24(27,28)29)18(14-32)31(19)13-15-9-11-17(12-10-15)20(22(33)34)16-6-4-5-7-16/h9-12,16,20,32H,2-8,13-14H2,1H3,(H,33,34).

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

2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid has a molecular weight of 488.50 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid is sourced from PubChem (CID 19072535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).