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

C32H31FN4O5 — CID 167417094

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

2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167417094) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167417094
• Molecular Formula: C32H31FN4O5
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1cc(F)ccc1OCc1cccc(OC2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c1
• InChI: InChI=1S/C32H31FN4O5/c1-34-28-17-23(33)6-8-30(28)41-20-21-3-2-4-25(15-21)42-24-9-12-36(13-10-24)19-31-35-27-7-5-22(32(38)39)16-29(27)37(31)18-26-11-14-40-26/h2-8,15-17,24,26H,9-14,18-20H2,(H,38,39)/t26-/m0/s1
• InChIKey: CXHDLHNVDKWSRO-SANMLTNESA-N
• XLogP: 5.84
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167417094) is 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1cc(F)ccc1OCc1cccc(OC2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c1.

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

The InChIKey is CXHDLHNVDKWSRO-SANMLTNESA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-34-28-17-23(33)6-8-30(28)41-20-21-3-2-4-25(15-21)42-24-9-12-36(13-10-24)19-31-35-27-7-5-22(32(38)39)16-29(27)37(31)18-26-11-14-40-26/h2-8,15-17,24,26H,9-14,18-20H2,(H,38,39)/t26-/m0/s1.

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

2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 570.62 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-fluoro-2-isocyanophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167417094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).