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

C34H36ClFN4O4 — CID 146609027

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609027) has the molecular formula C34H36ClFN4O4 and a molecular weight of 619.14 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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 146609027
• Molecular Formula: C34H36ClFN4O4
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.24
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCN4CCCC4)CC3)c2O1
• InChI: InChI=1S/C34H36ClFN4O4/c1-34(26-9-8-24(35)20-27(26)36)43-30-6-4-5-25(32(30)44-34)22-11-15-39(16-12-22)21-31-37-28-10-7-23(33(41)42)19-29(28)40(31)18-17-38-13-2-3-14-38/h4-10,19-20,22H,2-3,11-18,21H2,1H3,(H,41,42)
• InChIKey: JMTOBDSBMMQVKD-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	6.65
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-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid (CID 146609027) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCN4CCCC4)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-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid?

The InChIKey is JMTOBDSBMMQVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN4O4/c1-34(26-9-8-24(35)20-27(26)36)43-30-6-4-5-25(32(30)44-34)22-11-15-39(16-12-22)21-31-37-28-10-7-23(33(41)42)19-29(28)40(31)18-17-38-13-2-3-14-38/h4-10,19-20,22H,2-3,11-18,21H2,1H3,(H,41,42).

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-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 619.14 g/mol, XLogP of 6.65, 8 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-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).