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

C31H28FN3O3S — CID 135850849

IUPAC1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)c(Cc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2O)s1
InChIInChI=1S/C31H28FN3O3S/c1-18-33-29(19-7-11-23(32)12-8-19)28(39-18)17-22-15-20(10-14-27(22)36)30-34-25-16-21(31(37)38)9-13-26(25)35(30)24-5-3-2-4-6-24/h7-16,24,36H,2-6,17H2,1H3,(H,37,38)
InChIKeyCGCBQHKUUXNRHW-UHFFFAOYSA-N
MW541.65 g/mol
LogP7.77
Rot. Bonds6

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

1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid (PubChem CID 135850849) has the molecular formula C31H28FN3O3S and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
PubChem CID135850849
Molecular FormulaC31H28FN3O3S
Molecular Weight541.65 g/mol
Exact Mass541.18
IUPAC Name1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)c(Cc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2O)s1
InChIInChI=1S/C31H28FN3O3S/c1-18-33-29(19-7-11-23(32)12-8-19)28(39-18)17-22-15-20(10-14-27(22)36)30-34-25-16-21(31(37)38)9-13-26(25)35(30)24-5-3-2-4-6-24/h7-16,24,36H,2-6,17H2,1H3,(H,37,38)
InChIKeyCGCBQHKUUXNRHW-UHFFFAOYSA-N
XLogP7.77
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[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-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid (CID 135850849) is 1-cyclohexyl-2-[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-[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-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2)c(Cc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2O)s1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid?
The InChIKey is CGCBQHKUUXNRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3S/c1-18-33-29(19-7-11-23(32)12-8-19)28(39-18)17-22-15-20(10-14-27(22)36)30-34-25-16-21(31(37)38)9-13-26(25)35(30)24-5-3-2-4-6-24/h7-16,24,36H,2-6,17H2,1H3,(H,37,38).
What are the key properties of 1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 135850849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).