3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide

C24H34BrF2N2O3- — CID 25003265

About 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide

3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 25003265) has the molecular formula C24H34BrF2N2O3- and a molecular weight of 516.45 g/mol. Its IUPAC name is 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 25003265
• Molecular Formula: C24H34BrF2N2O3-
• Molecular Weight: 516.45 g/mol
• Exact Mass: 515.17
• IUPAC Name: 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: CCCCN1C=CN(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)C1C.[Br-]
• InChI: InChI=1S/C24H34F2N2O3.BrH/c1-3-4-13-27-15-16-28(19(27)2)14-8-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21;/h5-7,9-10,15-16,19,21,30H,3-4,8,11-14,17-18H2,1-2H3;1H/p-1/t19?,21-,24-;/m0./s1
• InChIKey: JBUPHUGHTJWINA-CUPXFTKISA-M
• XLogP: 1.48
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (CID 25003265) is 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is CCCCN1C=CN(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)C1C.[Br-].

What is the InChIKey of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The InChIKey is JBUPHUGHTJWINA-CUPXFTKISA-M. The full InChI is InChI=1S/C24H34F2N2O3.BrH/c1-3-4-13-27-15-16-28(19(27)2)14-8-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21;/h5-7,9-10,15-16,19,21,30H,3-4,8,11-14,17-18H2,1-2H3;1H/p-1/t19?,21-,24-;/m0./s1.

What are the key properties of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 516.45 g/mol, XLogP of 1.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 25003265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).