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

C32H31ClFN3O5 — CID 146609069

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-yl)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-yl)benzimidazole-5-carboxylic acid (PubChem CID 146609069) has the molecular formula C32H31ClFN3O5 and a molecular weight of 592.07 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-yl)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-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 146609069
• Molecular Formula: C32H31ClFN3O5
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C4CCOC4)CC3)c2O1
• InChI: InChI=1S/C32H31ClFN3O5/c1-32(24-7-6-21(33)16-25(24)34)41-28-4-2-3-23(30(28)42-32)19-9-12-36(13-10-19)17-29-35-26-8-5-20(31(38)39)15-27(26)37(29)22-11-14-40-18-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,38,39)
• InChIKey: UIABPYLSPINEKX-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	6.51
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-yl)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-yl)benzimidazole-5-carboxylic acid (CID 146609069) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxolan-3-yl)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-yl)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-yl)benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C4CCOC4)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-yl)benzimidazole-5-carboxylic acid?

The InChIKey is UIABPYLSPINEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O5/c1-32(24-7-6-21(33)16-25(24)34)41-28-4-2-3-23(30(28)42-32)19-9-12-36(13-10-19)17-29-35-26-8-5-20(31(38)39)15-27(26)37(29)22-11-14-40-18-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,38,39).

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-yl)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-yl)benzimidazole-5-carboxylic acid has a molecular weight of 592.07 g/mol, XLogP of 6.51, 6 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-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).