2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid

C33H32ClFN4O6 — CID 146609094

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 146609094) has the molecular formula C33H32ClFN4O6 and a molecular weight of 635.09 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid
• PubChem CID: 146609094
• Molecular Formula: C33H32ClFN4O6
• Molecular Weight: 635.09 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCN4CCOC4=O)CC3)c2O1
• InChI: InChI=1S/C33H32ClFN4O6/c1-33(24-7-6-22(34)18-25(24)35)44-28-4-2-3-23(30(28)45-33)20-9-11-37(12-10-20)19-29-36-26-8-5-21(31(40)41)17-27(26)39(29)14-13-38-15-16-43-32(38)42/h2-8,17-18,20H,9-16,19H2,1H3,(H,40,41)
• InChIKey: CTZFMGTXHZKRIM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.09
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid (CID 146609094) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCN4CCOC4=O)CC3)c2O1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid?

The InChIKey is CTZFMGTXHZKRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O6/c1-33(24-7-6-22(34)18-25(24)35)44-28-4-2-3-23(30(28)45-33)20-9-11-37(12-10-20)19-29-36-26-8-5-21(31(40)41)17-27(26)39(29)14-13-38-15-16-43-32(38)42/h2-8,17-18,20H,9-16,19H2,1H3,(H,40,41).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 635.09 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).