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

C35H39FN4O5 — CID 16729584

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

1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 16729584) has the molecular formula C35H39FN4O5 and a molecular weight of 614.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• PubChem CID: 16729584
• Molecular Formula: C35H39FN4O5
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.29
• IUPAC Name: 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• SMILES: COCCN(C)c1ccc(N2CCCC2=O)cc1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)c(F)c1
• InChI: InChI=1S/C35H39FN4O5/c1-38(17-18-44-2)31-15-11-26(39-16-6-9-33(39)41)19-24(31)22-45-27-12-13-28(29(36)21-27)34-37-30-20-23(35(42)43)10-14-32(30)40(34)25-7-4-3-5-8-25/h10-15,19-21,25H,3-9,16-18,22H2,1-2H3,(H,42,43)
• InChIKey: FPLHFGATMSLRQD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
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-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 16729584) is 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-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-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is COCCN(C)c1ccc(N2CCCC2=O)cc1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)c(F)c1.

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

The InChIKey is FPLHFGATMSLRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O5/c1-38(17-18-44-2)31-15-11-26(39-16-6-9-33(39)41)19-24(31)22-45-27-12-13-28(29(36)21-27)34-37-30-20-23(35(42)43)10-14-32(30)40(34)25-7-4-3-5-8-25/h10-15,19-21,25H,3-9,16-18,22H2,1-2H3,(H,42,43).

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

1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 614.72 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).