2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H33FN4O5 — CID 167015921

About 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167015921) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167015921
• Molecular Formula: C32H33FN4O5
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC(=O)c1cccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c1F
• InChI: InChI=1S/C32H33FN4O5/c1-20(38)25-5-2-4-23(31(25)33)19-42-30-7-3-6-26(35-30)21-10-13-36(14-11-21)18-29-34-27-9-8-22(32(39)40)16-28(27)37(29)17-24-12-15-41-24/h2-9,16,21,24H,10-15,17-19H2,1H3,(H,39,40)
• InChIKey: ACKAKTVWJAMCCR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167015921) is 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CC(=O)c1cccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c1F.

What is the InChIKey of 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is ACKAKTVWJAMCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-20(38)25-5-2-4-23(31(25)33)19-42-30-7-3-6-26(35-30)21-10-13-36(14-11-21)18-29-34-27-9-8-22(32(39)40)16-28(27)37(29)17-24-12-15-41-24/h2-9,16,21,24H,10-15,17-19H2,1H3,(H,39,40).

What are the key properties of 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167015921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).