7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C33H33F3N4O6 — CID 175587857

About 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175587857) has the molecular formula C33H33F3N4O6 and a molecular weight of 638.64 g/mol. Its IUPAC name is 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175587857
• Molecular Formula: C33H33F3N4O6
• Molecular Weight: 638.64 g/mol
• Exact Mass: 638.24
• IUPAC Name: 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(C(F)(F)F)cn3)O4)CC1)n2CC1CCO1
• InChI: InChI=1S/C33H33F3N4O6/c1-32(27-7-6-21(16-37-27)33(34,35)36)45-25-5-3-4-23(30(25)46-32)19-8-11-39(12-9-19)18-28-38-29-24(40(28)17-22-10-13-44-22)14-20(31(41)42)15-26(29)43-2/h3-7,14-16,19,22H,8-13,17-18H2,1-2H3,(H,41,42)
• InChIKey: PMCDJYQEALFVIZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 108.17 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	638.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175587857) is 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(C(F)(F)F)cn3)O4)CC1)n2CC1CCO1.

What is the InChIKey of 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is PMCDJYQEALFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O6/c1-32(27-7-6-21(16-37-27)33(34,35)36)45-25-5-3-4-23(30(25)46-32)19-8-11-39(12-9-19)18-28-38-29-24(40(28)17-22-10-13-44-22)14-20(31(41)42)15-26(29)43-2/h3-7,14-16,19,22H,8-13,17-18H2,1-2H3,(H,41,42).

What are the key properties of 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 638.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175587857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).