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

C31H34ClFLiN3O6 — CID 166074582

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

lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate (PubChem CID 166074582) has the molecular formula C31H34ClFLiN3O6 and a molecular weight of 606.02 g/mol. Its IUPAC name is lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate
• PubChem CID: 166074582
• Molecular Formula: C31H34ClFLiN3O6
• Molecular Weight: 606.02 g/mol
• Exact Mass: 605.23
• IUPAC Name: lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate
• SMILES: Cc1nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n(C[C@@H]2CCO2)c1C(O)CC(=O)[O-].[Li+]
• InChI: InChI=1S/C31H35ClFN3O6.Li/c1-18-29(25(37)15-28(38)39)36(16-21-10-13-40-21)27(34-18)17-35-11-8-19(9-12-35)22-4-3-5-26-30(22)42-31(2,41-26)23-7-6-20(32)14-24(23)33;/h3-7,14,19,21,25,37H,8-13,15-17H2,1-2H3,(H,38,39);/q;+1/p-1/t21-,25?,31-;/m0./s1
• InChIKey: SGUPZYWAKXAPMJ-WJFIIWEGSA-M
• XLogP: 0.97
• TPSA: 109.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.02
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate (CID 166074582) is lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate.

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

The canonical SMILES for lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate is Cc1nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n(C[C@@H]2CCO2)c1C(O)CC(=O)[O-].[Li+].

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

The InChIKey is SGUPZYWAKXAPMJ-WJFIIWEGSA-M. The full InChI is InChI=1S/C31H35ClFN3O6.Li/c1-18-29(25(37)15-28(38)39)36(16-21-10-13-40-21)27(34-18)17-35-11-8-19(9-12-35)22-4-3-5-26-30(22)42-31(2,41-26)23-7-6-20(32)14-24(23)33;/h3-7,14,19,21,25,37H,8-13,15-17H2,1-2H3,(H,38,39);/q;+1/p-1/t21-,25?,31-;/m0./s1.

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

lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate has a molecular weight of 606.02 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 166074582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).