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

C29H29FN2O3S — CID 167574293

IUPAC1-[2-(2-fluoro-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)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C29H29FN2O3S/c1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27/h5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyQNQJAFOQFWNXIC-QUCCMNQESA-N
MW504.63 g/mol
LogP7.51
Rot. Bonds7

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

1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167574293) has the molecular formula C29H29FN2O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[2-(2-fluoro-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-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167574293
Molecular FormulaC29H29FN2O3S
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Name1-[2-(2-fluoro-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)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C29H29FN2O3S/c1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27/h5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyQNQJAFOQFWNXIC-QUCCMNQESA-N
XLogP7.51
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2-fluoro-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

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
(2R)-4-methyl-2-[2-oxo-2-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]ethyl]pentanoic acid
CID 157543103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-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-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167574293) is 1-[2-(2-fluoro-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-fluoro-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-fluoro-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)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.
What is the InChIKey of 1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is QNQJAFOQFWNXIC-QUCCMNQESA-N. The full InChI is InChI=1S/C29H29FN2O3S/c1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27/h5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of 1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[2-(2-fluoro-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 504.63 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-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 167574293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).