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

C31H30ClN5O5 — CID 164602207

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

2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 164602207) has the molecular formula C31H30ClN5O5 and a molecular weight of 588.06 g/mol. Its IUPAC name is 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 164602207
• Molecular Formula: C31H30ClN5O5
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2cc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)ccn2)c(Cl)c1
• InChI: InChI=1S/C31H30ClN5O5/c32-26-13-20(16-33)1-4-29(26)41-19-22-15-24(5-9-34-22)42-23-6-10-36(11-7-23)18-30-35-27-3-2-21(31(38)39)14-28(27)37(30)17-25-8-12-40-25/h1-5,9,13-15,23,25H,6-8,10-12,17-19H2,(H,38,39)
• InChIKey: IYPCWAZFKOJEDA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 122.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 164602207) is 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)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-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2cc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)ccn2)c(Cl)c1.

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

The InChIKey is IYPCWAZFKOJEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O5/c32-26-13-20(16-33)1-4-29(26)41-19-22-15-24(5-9-34-22)42-23-6-10-36(11-7-23)18-30-35-27-3-2-21(31(38)39)14-28(27)37(30)17-25-8-12-40-25/h1-5,9,13-15,23,25H,6-8,10-12,17-19H2,(H,38,39).

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

2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 588.06 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164602207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).