2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid

C32H32ClFN4O6 — CID 166074652

About 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid

2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166074652) has the molecular formula C32H32ClFN4O6 and a molecular weight of 623.08 g/mol. Its IUPAC name is 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 166074652
• Molecular Formula: C32H32ClFN4O6
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.20
• IUPAC Name: 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid
• SMILES: Cc1c(-c2nc(C(=O)O)co2)nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n1C[C@@H]1CCO1
• InChI: InChI=1S/C32H32ClFN4O6/c1-18-28(30-35-25(17-42-30)31(39)40)36-27(38(18)15-21-10-13-41-21)16-37-11-8-19(9-12-37)22-4-3-5-26-29(22)44-32(2,43-26)23-7-6-20(33)14-24(23)34/h3-7,14,17,19,21H,8-13,15-16H2,1-2H3,(H,39,40)/t21-,32-/m0/s1
• InChIKey: PSLWGVXNAWWAJH-MNAQKMTRSA-N
• XLogP: 6.15
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid (CID 166074652) is 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid is Cc1c(-c2nc(C(=O)O)co2)nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n1C[C@@H]1CCO1.

What is the InChIKey of 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is PSLWGVXNAWWAJH-MNAQKMTRSA-N. The full InChI is InChI=1S/C32H32ClFN4O6/c1-18-28(30-35-25(17-42-30)31(39)40)36-27(38(18)15-21-10-13-41-21)16-37-11-8-19(9-12-37)22-4-3-5-26-29(22)44-32(2,43-26)23-7-6-20(33)14-24(23)34/h3-7,14,17,19,21H,8-13,15-16H2,1-2H3,(H,39,40)/t21-,32-/m0/s1.

What are the key properties of 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid?

2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 623.08 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166074652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).