1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C35H35FN4O6 — CID 11399417

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3=O)cc1F)n2C1CCCCC1
InChIInChI=1S/C35H35FN4O6/c36-28-19-26(46-20-23-17-25(38-14-4-7-32(38)41)9-13-30(23)39-15-16-45-21-33(39)42)10-11-27(28)34-37-29-18-22(35(43)44)8-12-31(29)40(34)24-5-2-1-3-6-24/h8-13,17-19,24H,1-7,14-16,20-21H2,(H,43,44)
InChIKeyDYUXDIAVVXYPTI-UHFFFAOYSA-N
MW626.69 g/mol
LogP6.11
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11399417) has the molecular formula C35H35FN4O6 and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID11399417
Molecular FormulaC35H35FN4O6
Molecular Weight626.69 g/mol
Exact Mass626.25
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3=O)cc1F)n2C1CCCCC1
InChIInChI=1S/C35H35FN4O6/c36-28-19-26(46-20-23-17-25(38-14-4-7-32(38)41)9-13-30(23)39-15-16-45-21-33(39)42)10-11-27(28)34-37-29-18-22(35(43)44)8-12-31(29)40(34)24-5-2-1-3-6-24/h8-13,17-19,24H,1-7,14-16,20-21H2,(H,43,44)
InChIKeyDYUXDIAVVXYPTI-UHFFFAOYSA-N
XLogP6.11
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11399417) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-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-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3=O)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is DYUXDIAVVXYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O6/c36-28-19-26(46-20-23-17-25(38-14-4-7-32(38)41)9-13-30(23)39-15-16-45-21-33(39)42)10-11-27(28)34-37-29-18-22(35(43)44)8-12-31(29)40(34)24-5-2-1-3-6-24/h8-13,17-19,24H,1-7,14-16,20-21H2,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 626.69 g/mol, XLogP of 6.11, 8 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-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11399417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).