2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H30F2N4O5 — CID 164601581

About 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601581) has the molecular formula C32H30F2N4O5 and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601581
• Molecular Formula: C32H30F2N4O5
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2)c(F)c1
• InChI: InChI=1S/C32H30F2N4O5/c33-26-13-20(16-35)4-5-29(26)42-19-21-2-1-3-24(12-21)43-23-6-9-37(10-7-23)18-30-36-31-27(34)14-22(32(39)40)15-28(31)38(30)17-25-8-11-41-25/h1-5,12-15,23,25H,6-11,17-19H2,(H,39,40)/t25-/m0/s1
• InChIKey: BPOPAGNFXMBBDJ-VWLOTQADSA-N
• XLogP: 5.30
• TPSA: 109.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164601581) is 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2)c(F)c1.

What is the InChIKey of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is BPOPAGNFXMBBDJ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c33-26-13-20(16-35)4-5-29(26)42-19-21-2-1-3-24(12-21)43-23-6-9-37(10-7-23)18-30-36-31-27(34)14-22(32(39)40)15-28(31)38(30)17-25-8-11-41-25/h1-5,12-15,23,25H,6-11,17-19H2,(H,39,40)/t25-/m0/s1.

What are the key properties of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.61 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).