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

C38H36FN3O4S — CID 11250789

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCSc1ccc(-c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1
InChIInChI=1S/C38H36FN3O4S/c1-47-30-14-9-24(10-15-30)31-16-12-28(41-19-5-8-36(41)43)20-26(31)23-46-29-13-17-32(33(39)22-29)37-40-34-21-25(38(44)45)11-18-35(34)42(37)27-6-3-2-4-7-27/h9-18,20-22,27H,2-8,19,23H2,1H3,(H,44,45)
InChIKeyFQWRLVCNFBWSAP-UHFFFAOYSA-N
MW649.79 g/mol
LogP9.14
Rot. Bonds9

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

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11250789) has the molecular formula C38H36FN3O4S and a molecular weight of 649.79 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID11250789
Molecular FormulaC38H36FN3O4S
Molecular Weight649.79 g/mol
Exact Mass649.24
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCSc1ccc(-c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1
InChIInChI=1S/C38H36FN3O4S/c1-47-30-14-9-24(10-15-30)31-16-12-28(41-19-5-8-36(41)43)20-26(31)23-46-29-13-17-32(33(39)22-29)37-40-34-21-25(38(44)45)11-18-35(34)42(37)27-6-3-2-4-7-27/h9-18,20-22,27H,2-8,19,23H2,1H3,(H,44,45)
InChIKeyFQWRLVCNFBWSAP-UHFFFAOYSA-N
XLogP9.14
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Jtk-109
CID 11686018
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[[5-Chloro-2-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188077
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188772

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11250789) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is CSc1ccc(-c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is FQWRLVCNFBWSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN3O4S/c1-47-30-14-9-24(10-15-30)31-16-12-28(41-19-5-8-36(41)43)20-26(31)23-46-29-13-17-32(33(39)22-29)37-40-34-21-25(38(44)45)11-18-35(34)42(37)27-6-3-2-4-7-27/h9-18,20-22,27H,2-8,19,23H2,1H3,(H,44,45).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 649.79 g/mol, XLogP of 9.14, 9 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-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11250789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).