2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H29F2N5O4 — CID 155612971

About 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155612971) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155612971
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1
• InChI: InChI=1S/C31H29F2N5O4/c1-34-22-4-2-21(26(33)15-22)19-42-29-16-23(5-6-25(29)32)37-11-9-36(10-12-37)18-30-35-27-7-3-20(31(39)40)14-28(27)38(30)17-24-8-13-41-24/h2-7,14-16,24H,8-13,17-19H2,(H,39,40)/t24-/m0/s1
• InChIKey: PHIOHMADWIALRM-DEOSSOPVSA-N
• XLogP: 5.25
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.25
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-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155612971) is 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1.

What is the InChIKey of 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PHIOHMADWIALRM-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-34-22-4-2-21(26(33)15-22)19-42-29-16-23(5-6-25(29)32)37-11-9-36(10-12-37)18-30-35-27-7-3-20(31(39)40)14-28(27)38(30)17-24-8-13-41-24/h2-7,14-16,24H,8-13,17-19H2,(H,39,40)/t24-/m0/s1.

What are the key properties of 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 573.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155612971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).