2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C37H39FN4O6 — CID 16729583

IUPAC2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(C(=O)O)CC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H39FN4O6/c38-30-21-28(10-11-29(30)35-39-31-20-24(37(46)47)8-12-33(31)42(35)26-5-2-1-3-6-26)48-22-25-19-27(41-16-4-7-34(41)43)9-13-32(25)40-17-14-23(15-18-40)36(44)45/h8-13,19-21,23,26H,1-7,14-18,22H2,(H,44,45)(H,46,47)
InChIKeyZSOPFPILMAXWNS-UHFFFAOYSA-N
MW654.74 g/mol
LogP7.05
Rot. Bonds9

About 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 16729583) has the molecular formula C37H39FN4O6 and a molecular weight of 654.74 g/mol. Its IUPAC name is 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID16729583
Molecular FormulaC37H39FN4O6
Molecular Weight654.74 g/mol
Exact Mass654.29
IUPAC Name2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(C(=O)O)CC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H39FN4O6/c38-30-21-28(10-11-29(30)35-39-31-20-24(37(46)47)8-12-33(31)42(35)26-5-2-1-3-6-26)48-22-25-19-27(41-16-4-7-34(41)43)9-13-32(25)40-17-14-23(15-18-40)36(44)45/h8-13,19-21,23,26H,1-7,14-18,22H2,(H,44,45)(H,46,47)
InChIKeyZSOPFPILMAXWNS-UHFFFAOYSA-N
XLogP7.05
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 57.05
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 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 16729583) is 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(C(=O)O)CC3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ZSOPFPILMAXWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O6/c38-30-21-28(10-11-29(30)35-39-31-20-24(37(46)47)8-12-33(31)42(35)26-5-2-1-3-6-26)48-22-25-19-27(41-16-4-7-34(41)43)9-13-32(25)40-17-14-23(15-18-40)36(44)45/h8-13,19-21,23,26H,1-7,14-18,22H2,(H,44,45)(H,46,47).
What are the key properties of 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 654.74 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-carboxypiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).