7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C34H37F3N4O6 — CID 175587675

About 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175587675) has the molecular formula C34H37F3N4O6 and a molecular weight of 654.69 g/mol. Its IUPAC name is 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175587675
• Molecular Formula: C34H37F3N4O6
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.27
• IUPAC Name: 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CCOc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C(F)(F)F)cc4OC)n3)CC1)n2CC1CCO1
• InChI: InChI=1S/C34H37F3N4O6/c1-3-45-29-16-23(33(42)43)15-27-32(29)39-30(41(27)18-25-11-14-46-25)19-40-12-9-21(10-13-40)26-5-4-6-31(38-26)47-20-22-7-8-24(34(35,36)37)17-28(22)44-2/h4-8,15-17,21,25H,3,9-14,18-20H2,1-2H3,(H,42,43)
• InChIKey: QDAFHVQHAPVVPT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175587675) is 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CCOc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C(F)(F)F)cc4OC)n3)CC1)n2CC1CCO1.

What is the InChIKey of 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is QDAFHVQHAPVVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O6/c1-3-45-29-16-23(33(42)43)15-27-32(29)39-30(41(27)18-25-11-14-46-25)19-40-12-9-21(10-13-40)26-5-4-6-31(38-26)47-20-22-7-8-24(34(35,36)37)17-28(22)44-2/h4-8,15-17,21,25H,3,9-14,18-20H2,1-2H3,(H,42,43).

What are the key properties of 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 654.69 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175587675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).