2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C28H32BrF2N2O3+ — CID 57463231

About 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 57463231) has the molecular formula C28H32BrF2N2O3+ and a molecular weight of 562.48 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 57463231
• Molecular Formula: C28H32BrF2N2O3+
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
• SMILES: CC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccc(Br)cc1
• InChI: InChI=1S/C28H32BrF2N2O3/c1-20(2)25-32(14-15-33(25)19-21-8-10-24(29)11-9-21)16-17-36-26(34)28(35,22-6-4-3-5-7-22)23-12-13-27(30,31)18-23/h3-11,14-15,20,23,35H,12-13,16-19H2,1-2H3/q+1/t23-,28+/m1/s1
• InChIKey: LPIIYIPIXYFAFN-LXFBAYGMSA-N
• XLogP: 5.58
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 57463231) is 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?

The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccc(Br)cc1.

What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?

The InChIKey is LPIIYIPIXYFAFN-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H32BrF2N2O3/c1-20(2)25-32(14-15-33(25)19-21-8-10-24(29)11-9-21)16-17-36-26(34)28(35,22-6-4-3-5-7-22)23-12-13-27(30,31)18-23/h3-11,14-15,20,23,35H,12-13,16-19H2,1-2H3/q+1/t23-,28+/m1/s1.

What are the key properties of 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?

2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 562.48 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 57463231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).