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

C32H32FN3O5 — CID 16729582

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(N2CCCC2=O)cc1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)c(F)c1
InChIInChI=1S/C32H32FN3O5/c1-40-29-14-10-23(35-15-5-8-30(35)37)16-21(29)19-41-24-11-12-25(26(33)18-24)31-34-27-17-20(32(38)39)9-13-28(27)36(31)22-6-3-2-4-7-22/h9-14,16-18,22H,2-8,15,19H2,1H3,(H,38,39)
InChIKeyYQUBRYOSPPEINI-UHFFFAOYSA-N
MW557.62 g/mol
LogP6.76
Rot. Bonds8

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

1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 16729582) has the molecular formula C32H32FN3O5 and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID16729582
Molecular FormulaC32H32FN3O5
Molecular Weight557.62 g/mol
Exact Mass557.23
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(N2CCCC2=O)cc1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)c(F)c1
InChIInChI=1S/C32H32FN3O5/c1-40-29-14-10-23(35-15-5-8-30(35)37)16-21(29)19-41-24-11-12-25(26(33)18-24)31-34-27-17-20(32(38)39)9-13-28(27)36(31)22-6-3-2-4-7-22/h9-14,16-18,22H,2-8,15,19H2,1H3,(H,38,39)
InChIKeyYQUBRYOSPPEINI-UHFFFAOYSA-N
XLogP6.76
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 16729582) is 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-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-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is COc1ccc(N2CCCC2=O)cc1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)c(F)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is YQUBRYOSPPEINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O5/c1-40-29-14-10-23(35-15-5-8-30(35)37)16-21(29)19-41-24-11-12-25(26(33)18-24)31-34-27-17-20(32(38)39)9-13-28(27)36(31)22-6-3-2-4-7-22/h9-14,16-18,22H,2-8,15,19H2,1H3,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 557.62 g/mol, XLogP of 6.76, 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-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).