2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H32Cl2N4O4 — CID 164601747

About 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601747) has the molecular formula C31H32Cl2N4O4 and a molecular weight of 595.53 g/mol. Its IUPAC name is 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601747
• Molecular Formula: C31H32Cl2N4O4
• Molecular Weight: 595.53 g/mol
• Exact Mass: 594.18
• IUPAC Name: 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Cc4cccc(OCc5ccc(Cl)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H32Cl2N4O4/c32-23-6-4-22(26(33)16-23)19-41-30-3-1-2-24(34-30)14-20-8-11-36(12-9-20)18-29-35-27-7-5-21(31(38)39)15-28(27)37(29)17-25-10-13-40-25/h1-7,15-16,20,25H,8-14,17-19H2,(H,38,39)/t25-/m0/s1
• InChIKey: ODZSNTPPKUUREL-VWLOTQADSA-N
• XLogP: 6.26
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164601747) is 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Cc4cccc(OCc5ccc(Cl)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is ODZSNTPPKUUREL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32Cl2N4O4/c32-23-6-4-22(26(33)16-23)19-41-30-3-1-2-24(34-30)14-20-8-11-36(12-9-20)18-29-35-27-7-5-21(31(38)39)15-28(27)37(29)17-25-10-13-40-25/h1-7,15-16,20,25H,8-14,17-19H2,(H,38,39)/t25-/m0/s1.

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

2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 595.53 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).