1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C29H28F2N2O3S — CID 167620096

IUPAC1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(-c1c(O)ccc(F)c1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C29H28F2N2O3S/c1-3-23(34)18-8-10-22-21(15-18)32-29(27-24(35)11-9-20(30)28(27)31)33(22)19-6-4-5-17(13-19)14-25(36)26-12-7-16(2)37-26/h7-12,15,17,19,35H,3-6,13-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyCNPWFPZVVNOSJE-MJGOQNOKSA-N
MW522.62 g/mol
LogP7.65
Rot. Bonds7

About 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167620096) has the molecular formula C29H28F2N2O3S and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167620096
Molecular FormulaC29H28F2N2O3S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(-c1c(O)ccc(F)c1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C29H28F2N2O3S/c1-3-23(34)18-8-10-22-21(15-18)32-29(27-24(35)11-9-20(30)28(27)31)33(22)19-6-4-5-17(13-19)14-25(36)26-12-7-16(2)37-26/h7-12,15,17,19,35H,3-6,13-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyCNPWFPZVVNOSJE-MJGOQNOKSA-N
XLogP7.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one with MolForge

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Related Compounds

[5-(3H-benzimidazol-5-yl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652897
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
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
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
1-Cyclohexyl-2-[2-fluoro-4-[thiophen-2-yl(thiophen-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 21058165
1-Cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-(4-fluorophenyl)thiophen-3-yl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
CID 21943114
2-Thiophen-2-ylmethyl-1-(2-trifluoromethyl-cyclohexyl)-1H-benzoimidazole-5-carboxylic acid
CID 86714451
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
1-Cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
CID 135850849
(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid
CID 157324925

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167620096) is 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(-c1c(O)ccc(F)c1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.
What is the InChIKey of 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is CNPWFPZVVNOSJE-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H28F2N2O3S/c1-3-23(34)18-8-10-22-21(15-18)32-29(27-24(35)11-9-20(30)28(27)31)33(22)19-6-4-5-17(13-19)14-25(36)26-12-7-16(2)37-26/h7-12,15,17,19,35H,3-6,13-14H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 522.62 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167620096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).