1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C36H39FN4O5 — CID 11169562

About 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11169562) has the molecular formula C36H39FN4O5 and a molecular weight of 626.73 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• PubChem CID: 11169562
• Molecular Formula: C36H39FN4O5
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.29
• IUPAC Name: 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(O)CC3)cc1F)n2C1CCCCC1
• InChI: InChI=1S/C36H39FN4O5/c37-30-21-28(46-22-24-19-26(40-16-4-7-34(40)43)9-13-32(24)39-17-14-27(42)15-18-39)10-11-29(30)35-38-31-20-23(36(44)45)8-12-33(31)41(35)25-5-2-1-3-6-25/h8-13,19-21,25,27,42H,1-7,14-18,22H2,(H,44,45)
• InChIKey: KDLZOLULROPRPD-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11169562) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(O)CC3)cc1F)n2C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The InChIKey is KDLZOLULROPRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O5/c37-30-21-28(46-22-24-19-26(40-16-4-7-34(40)43)9-13-32(24)39-17-14-27(42)15-18-39)10-11-29(30)35-38-31-20-23(36(44)45)8-12-33(31)41(35)25-5-2-1-3-6-25/h8-13,19-21,25,27,42H,1-7,14-18,22H2,(H,44,45).

What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 626.73 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11169562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).