2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H30Cl2N4O5 — CID 164601669

About 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601669) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601669
• Molecular Formula: C30H30Cl2N4O5
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.16
• IUPAC Name: 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5Cl)c4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H30Cl2N4O5/c31-20-2-4-28(25(32)14-20)40-18-21-15-23(5-9-33-21)41-22-6-10-35(11-7-22)17-29-34-26-3-1-19(30(37)38)13-27(26)36(29)16-24-8-12-39-24/h1-5,9,13-15,22,24H,6-8,10-12,16-18H2,(H,37,38)/t24-/m0/s1
• InChIKey: HHPAHXFJTPERMT-DEOSSOPVSA-N
• XLogP: 5.85
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164601669) is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5Cl)c4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is HHPAHXFJTPERMT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c31-20-2-4-28(25(32)14-20)40-18-21-15-23(5-9-33-21)41-22-6-10-35(11-7-22)17-29-34-26-3-1-19(30(37)38)13-27(26)36(29)16-24-8-12-39-24/h1-5,9,13-15,22,24H,6-8,10-12,16-18H2,(H,37,38)/t24-/m0/s1.

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

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 597.50 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).