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

C29H27F3N2O3S — CID 167534699

IUPAC1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3c(F)ccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F
InChIInChI=1S/C29H27F3N2O3S/c1-3-24(35)18-13-22-23(14-21(18)32)34(29(33-22)27-19(30)8-9-20(31)28(27)37)17-6-4-5-16(11-17)12-25(36)26-10-7-15(2)38-26/h7-10,13-14,16-17,37H,3-6,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyMJHVKVOWLUBKMZ-SJORKVTESA-N
MW540.61 g/mol
LogP7.79
Rot. Bonds7

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

1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167534699) has the molecular formula C29H27F3N2O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167534699
Molecular FormulaC29H27F3N2O3S
Molecular Weight540.61 g/mol
Exact Mass540.17
IUPAC Name1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3c(F)ccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F
InChIInChI=1S/C29H27F3N2O3S/c1-3-24(35)18-13-22-23(14-21(18)32)34(29(33-22)27-19(30)8-9-20(31)28(27)37)17-6-4-5-16(11-17)12-25(36)26-10-7-15(2)38-26/h7-10,13-14,16-17,37H,3-6,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyMJHVKVOWLUBKMZ-SJORKVTESA-N
XLogP7.79
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-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-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167534699) is 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-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-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3c(F)ccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.
What is the InChIKey of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is MJHVKVOWLUBKMZ-SJORKVTESA-N. The full InChI is InChI=1S/C29H27F3N2O3S/c1-3-24(35)18-13-22-23(14-21(18)32)34(29(33-22)27-19(30)8-9-20(31)28(27)37)17-6-4-5-16(11-17)12-25(36)26-10-7-15(2)38-26/h7-10,13-14,16-17,37H,3-6,11-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 540.61 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167534699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).