2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H31F3N4O5 — CID 164601445

About 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 164601445) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 164601445
• Molecular Formula: C31H31F3N4O5
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(F)cc5C(F)F)c4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H31F3N4O5/c32-20-2-4-28(25(14-20)30(33)34)42-18-21-15-23(5-9-35-21)43-22-6-10-37(11-7-22)17-29-36-26-3-1-19(31(39)40)13-27(26)38(29)16-24-8-12-41-24/h1-5,9,13-15,22,24,30H,6-8,10-12,16-18H2,(H,39,40)
• InChIKey: TWCANGCMTVYCOA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 164601445) is 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(F)cc5C(F)F)c4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is TWCANGCMTVYCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c32-20-2-4-28(25(14-20)30(33)34)42-18-21-15-23(5-9-35-21)43-22-6-10-37(11-7-22)17-29-36-26-3-1-19(31(39)40)13-27(26)38(29)16-24-8-12-41-24/h1-5,9,13-15,22,24,30H,6-8,10-12,16-18H2,(H,39,40).

What are the key properties of 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 596.61 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).