1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid

C31H27F2N3O3S — CID 135814976

IUPAC1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)c(Cc2c(O)ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2F)s1
InChIInChI=1S/C31H27F2N3O3S/c1-17-34-29(18-7-10-20(32)11-8-18)27(40-17)16-23-26(37)14-12-22(28(23)33)30-35-24-15-19(31(38)39)9-13-25(24)36(30)21-5-3-2-4-6-21/h7-15,21,37H,2-6,16H2,1H3,(H,38,39)
InChIKeyBCIJZOVCYZBGSX-UHFFFAOYSA-N
MW559.64 g/mol
LogP7.91
Rot. Bonds6

About 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid (PubChem CID 135814976) has the molecular formula C31H27F2N3O3S and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
PubChem CID135814976
Molecular FormulaC31H27F2N3O3S
Molecular Weight559.64 g/mol
Exact Mass559.17
IUPAC Name1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)c(Cc2c(O)ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2F)s1
InChIInChI=1S/C31H27F2N3O3S/c1-17-34-29(18-7-10-20(32)11-8-18)27(40-17)16-23-26(37)14-12-22(28(23)33)30-35-24-15-19(31(38)39)9-13-25(24)36(30)21-5-3-2-4-6-21/h7-15,21,37H,2-6,16H2,1H3,(H,38,39)
InChIKeyBCIJZOVCYZBGSX-UHFFFAOYSA-N
XLogP7.91
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-(4-Chlorophenyl)-2-methyl-thiazol-4-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10231235
2-[4-[[4-(4-Chlorophenyl)-2-methyl-thiazol-5-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845262
1-Cyclohexyl-2-(2-fluoro-4-hydroxy-phenyl)-1H-benzoimidazole-5-carboxylic acid
CID 135421265
1-Cyclohexyl-2-(4-hydroxy-phenyl)-1H-benzoimidazole-5-carboxylic acid
CID 135477944
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
US10179123, Example 2-15
CID 124187965
US10179123, Example 2-41
CID 124188370
2-(2-amino-4-methyl-thiazol-5-yl)-quinolin-6-yl-1-cyclohexyl-1H-benzoimidazole-5-carboxylic Acid
CID 5276014
1-Cyclohexyl-2-[2-(2,4-dimethylthiazol-5-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276046
1-Cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 10119709
Ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate
CID 10231600

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid (CID 135814976) is 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2)c(Cc2c(O)ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2F)s1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid?
The InChIKey is BCIJZOVCYZBGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O3S/c1-17-34-29(18-7-10-20(32)11-8-18)27(40-17)16-23-26(37)14-12-22(28(23)33)30-35-24-15-19(31(38)39)9-13-25(24)36(30)21-5-3-2-4-6-21/h7-15,21,37H,2-6,16H2,1H3,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid has a molecular weight of 559.64 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 135814976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).