ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid

C35H41FN4O6 — CID 166074633

About ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid

ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 166074633) has the molecular formula C35H41FN4O6 and a molecular weight of 632.73 g/mol. Its IUPAC name is ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
• PubChem CID: 166074633
• Molecular Formula: C35H41FN4O6
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.30
• IUPAC Name: ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
• SMILES: CC.Cc1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc(C)c(-c6ncc(C(=O)O)o6)n5CC5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/C33H35FN4O6.C2H6/c1-19-7-8-24(25(34)15-19)33(3)43-26-6-4-5-23(30(26)44-33)21-9-12-37(13-10-21)18-28-36-20(2)29(38(28)17-22-11-14-41-22)31-35-16-27(42-31)32(39)40;1-2/h4-8,15-16,21-22H,9-14,17-18H2,1-3H3,(H,39,40);1-2H3
• InChIKey: AYJMCIYWOIAXLD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid?

The IUPAC name of ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid (CID 166074633) is ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid.

What is the SMILES notation for ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid?

The canonical SMILES for ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid is CC.Cc1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc(C)c(-c6ncc(C(=O)O)o6)n5CC5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid?

The InChIKey is AYJMCIYWOIAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O6.C2H6/c1-19-7-8-24(25(34)15-19)33(3)43-26-6-4-5-23(30(26)44-33)21-9-12-37(13-10-21)18-28-36-20(2)29(38(28)17-22-11-14-41-22)31-35-16-27(42-31)32(39)40;1-2/h4-8,15-16,21-22H,9-14,17-18H2,1-3H3,(H,39,40);1-2H3.

What are the key properties of ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid?

ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 632.73 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 166074633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).