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

C33H34ClFN4O6 — CID 169132807

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

2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 169132807) has the molecular formula C33H34ClFN4O6 and a molecular weight of 637.11 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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
• PubChem CID: 169132807
• Molecular Formula: C33H34ClFN4O6
• Molecular Weight: 637.11 g/mol
• Exact Mass: 636.22
• IUPAC Name: 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
• SMILES: CCc1nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n(C[C@@H]2CCO2)c1-c1ncc(C(=O)O)o1
• InChI: InChI=1S/C33H34ClFN4O6/c1-3-25-29(31-36-16-27(43-31)32(40)41)39(17-21-11-14-42-21)28(37-25)18-38-12-9-19(10-13-38)22-5-4-6-26-30(22)45-33(2,44-26)23-8-7-20(34)15-24(23)35/h4-8,15-16,19,21H,3,9-14,17-18H2,1-2H3,(H,40,41)/t21-,33-/m0/s1
• InChIKey: BGHJISWEKGTUEW-VTLMBFNKSA-N
• XLogP: 6.40
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.11
LogP ≤ 5	6.40
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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid (CID 169132807) is 2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid is CCc1nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n(C[C@@H]2CCO2)c1-c1ncc(C(=O)O)o1.

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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid?

The InChIKey is BGHJISWEKGTUEW-VTLMBFNKSA-N. The full InChI is InChI=1S/C33H34ClFN4O6/c1-3-25-29(31-36-16-27(43-31)32(40)41)39(17-21-11-14-42-21)28(37-25)18-38-12-9-19(10-13-38)22-5-4-6-26-30(22)45-33(2,44-26)23-8-7-20(34)15-24(23)35/h4-8,15-16,19,21H,3,9-14,17-18H2,1-2H3,(H,40,41)/t21-,33-/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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid?

2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 637.11 g/mol, XLogP of 6.40, 9 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-ethyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 169132807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).