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

C29H28F2N2O3S — CID 167533050

IUPAC1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3cccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F
InChIInChI=1S/C29H28F2N2O3S/c1-3-25(34)20-14-23-24(15-22(20)31)33(29(32-23)19-8-5-9-21(30)28(19)36)18-7-4-6-17(12-18)13-26(35)27-11-10-16(2)37-27/h5,8-11,14-15,17-18,36H,3-4,6-7,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyPBAOSNXDWQIUMG-MSOLQXFVSA-N
MW522.62 g/mol
LogP7.65
Rot. Bonds7

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

1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167533050) has the molecular formula C29H28F2N2O3S and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167533050
Molecular FormulaC29H28F2N2O3S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3cccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F
InChIInChI=1S/C29H28F2N2O3S/c1-3-25(34)20-14-23-24(15-22(20)31)33(29(32-23)19-8-5-9-21(30)28(19)36)18-7-4-6-17(12-18)13-26(35)27-11-10-16(2)37-27/h5,8-11,14-15,17-18,36H,3-4,6-7,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyPBAOSNXDWQIUMG-MSOLQXFVSA-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-[6-fluoro-2-(3-fluoro-2-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-[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-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167533050) is 1-[6-fluoro-2-(3-fluoro-2-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-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3cccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.
What is the InChIKey of 1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is PBAOSNXDWQIUMG-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H28F2N2O3S/c1-3-25(34)20-14-23-24(15-22(20)31)33(29(32-23)19-8-5-9-21(30)28(19)36)18-7-4-6-17(12-18)13-26(35)27-11-10-16(2)37-27/h5,8-11,14-15,17-18,36H,3-4,6-7,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[6-fluoro-2-(3-fluoro-2-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-[6-fluoro-2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167533050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).