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

C30H29ClFN3O5 — CID 146609107

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609107) has the molecular formula C30H29ClFN3O5 and a molecular weight of 566.03 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-hydroxyethyl)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-hydroxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 146609107
• Molecular Formula: C30H29ClFN3O5
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCO)CC3)c2O1
• InChI: InChI=1S/C30H29ClFN3O5/c1-30(22-7-6-20(31)16-23(22)32)39-26-4-2-3-21(28(26)40-30)18-9-11-34(12-10-18)17-27-33-24-8-5-19(29(37)38)15-25(24)35(27)13-14-36/h2-8,15-16,18,36H,9-14,17H2,1H3,(H,37,38)
• InChIKey: NOSBPQDEANQDMQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 97.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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-(2-hydroxyethyl)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-hydroxyethyl)benzimidazole-5-carboxylic acid (CID 146609107) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCO)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-hydroxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is NOSBPQDEANQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O5/c1-30(22-7-6-20(31)16-23(22)32)39-26-4-2-3-21(28(26)40-30)18-9-11-34(12-10-18)17-27-33-24-8-5-19(29(37)38)15-25(24)35(27)13-14-36/h2-8,15-16,18,36H,9-14,17H2,1H3,(H,37,38).

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-hydroxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 566.03 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 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-(2-hydroxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).