3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C28H27F3N4O4 — CID 139208540

About 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208540) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208540
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cn1c(CN2CCC(c3cccc(OCc4ccccc4OC(F)(F)F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C28H27F3N4O4/c1-34-23-15-19(27(36)37)9-10-22(23)32-25(34)16-35-13-11-18(12-14-35)21-6-4-8-26(33-21)38-17-20-5-2-3-7-24(20)39-28(29,30)31/h2-10,15,18H,11-14,16-17H2,1H3,(H,36,37)
• InChIKey: XATUUKCTPNNCJN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 139208540) is 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is Cn1c(CN2CCC(c3cccc(OCc4ccccc4OC(F)(F)F)n3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is XATUUKCTPNNCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-34-23-15-19(27(36)37)9-10-22(23)32-25(34)16-35-13-11-18(12-14-35)21-6-4-8-26(33-21)38-17-20-5-2-3-7-24(20)39-28(29,30)31/h2-10,15,18H,11-14,16-17H2,1H3,(H,36,37).

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

3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 540.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).