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

C36H39FN4O4 — CID 11215634

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCCCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C36H39FN4O4/c37-30-22-28(45-23-25-20-27(40-19-7-10-34(40)42)12-16-32(25)39-17-5-2-6-18-39)13-14-29(30)35-38-31-21-24(36(43)44)11-15-33(31)41(35)26-8-3-1-4-9-26/h11-16,20-22,26H,1-10,17-19,23H2,(H,43,44)
InChIKeyVFBQZQWAJPUSEM-UHFFFAOYSA-N
MW610.73 g/mol
LogP7.74
Rot. Bonds8

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

1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11215634) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID11215634
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCCCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C36H39FN4O4/c37-30-22-28(45-23-25-20-27(40-19-7-10-34(40)42)12-16-32(25)39-17-5-2-6-18-39)13-14-29(30)35-38-31-21-24(36(43)44)11-15-33(31)41(35)26-8-3-1-4-9-26/h11-16,20-22,26H,1-10,17-19,23H2,(H,43,44)
InChIKeyVFBQZQWAJPUSEM-UHFFFAOYSA-N
XLogP7.74
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11215634) is 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCCCC3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is VFBQZQWAJPUSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O4/c37-30-22-28(45-23-25-20-27(40-19-7-10-34(40)42)12-16-32(25)39-17-5-2-6-18-39)13-14-29(30)35-38-31-21-24(36(43)44)11-15-33(31)41(35)26-8-3-1-4-9-26/h11-16,20-22,26H,1-10,17-19,23H2,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 610.73 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-oxopyrrolidin-1-yl)-2-piperidin-1-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11215634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).