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

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(O)CC3)cc1F)n2C1CCCCC1
InChIInChI=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)
InChIKeyKDLZOLULROPRPD-UHFFFAOYSA-N
MW626.73 g/mol
LogP6.71
Rot. Bonds8

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 Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID11169562
Molecular FormulaC36H39FN4O5
Molecular Weight626.73 g/mol
Exact Mass626.29
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(O)CC3)cc1F)n2C1CCCCC1
InChIInChI=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)
InChIKeyKDLZOLULROPRPD-UHFFFAOYSA-N
XLogP6.71
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[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).