1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid

C35H41FN4O5 — CID 146311937

About 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid

1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid (PubChem CID 146311937) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid
• PubChem CID: 146311937
• Molecular Formula: C35H41FN4O5
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.31
• IUPAC Name: 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid
• SMILES: COc1cc2nc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4F)c3C)n(C)c2cc1N1CCCCC1C(=O)O
• InChI: InChI=1S/C35H41FN4O5/c1-23-24(26-11-7-13-31(33(26)36)45-18-8-14-39-16-19-44-20-17-39)9-6-10-25(23)34-37-27-21-32(43-3)30(22-29(27)38(34)2)40-15-5-4-12-28(40)35(41)42/h6-7,9-11,13,21-22,28H,4-5,8,12,14-20H2,1-3H3,(H,41,42)
• InChIKey: PFUDPBDNTITZRT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid (CID 146311937) is 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid is COc1cc2nc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4F)c3C)n(C)c2cc1N1CCCCC1C(=O)O.

What is the InChIKey of 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid?

The InChIKey is PFUDPBDNTITZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-23-24(26-11-7-13-31(33(26)36)45-18-8-14-39-16-19-44-20-17-39)9-6-10-25(23)34-37-27-21-32(43-3)30(22-29(27)38(34)2)40-15-5-4-12-28(40)35(41)42/h6-7,9-11,13,21-22,28H,4-5,8,12,14-20H2,1-3H3,(H,41,42).

What are the key properties of 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid?

1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid has a molecular weight of 616.73 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylphenyl]-6-methoxy-3-methylbenzimidazol-5-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146311937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).