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

C33H33ClFN3O5 — CID 146609016

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609016) has the molecular formula C33H33ClFN3O5 and a molecular weight of 606.09 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-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 146609016
• Molecular Formula: C33H33ClFN3O5
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.21
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCOC4)CC3)c2O1
• InChI: InChI=1S/C33H33ClFN3O5/c1-33(25-7-6-23(34)16-26(25)35)42-29-4-2-3-24(31(29)43-33)21-9-12-37(13-10-21)18-30-36-27-8-5-22(32(39)40)15-28(27)38(30)17-20-11-14-41-19-20/h2-8,15-16,20-21H,9-14,17-19H2,1H3,(H,39,40)
• InChIKey: QFWZJZFFWRDNNB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid (CID 146609016) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCOC4)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-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is QFWZJZFFWRDNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O5/c1-33(25-7-6-23(34)16-26(25)35)42-29-4-2-3-24(31(29)43-33)21-9-12-37(13-10-21)18-30-36-27-8-5-22(32(39)40)15-28(27)38(30)17-20-11-14-41-19-20/h2-8,15-16,20-21H,9-14,17-19H2,1H3,(H,39,40).

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-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 606.09 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).