6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole

C29H37FN4O2S — CID 162735930

IUPAC6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
SMILESCc1cc(C2CCN(C3CCN(C4CC4)CC3)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)c(F)c1)n2C
InChIInChI=1S/C29H37FN4O2S/c1-19-16-22(20-8-12-33(13-9-20)24-10-14-34(15-11-24)23-5-6-23)18-26-28(19)31-29(32(26)2)21-4-7-27(25(30)17-21)37(3,35)36/h4,7,16-18,20,23-24H,5-6,8-15H2,1-3H3
InChIKeyANXNZQMFMCOTQJ-UHFFFAOYSA-N
MW524.71 g/mol
LogP4.90
Rot. Bonds5

About 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole

6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole (PubChem CID 162735930) has the molecular formula C29H37FN4O2S and a molecular weight of 524.71 g/mol. Its IUPAC name is 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole.

Molecular Properties

Compound Name6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
PubChem CID162735930
Molecular FormulaC29H37FN4O2S
Molecular Weight524.71 g/mol
Exact Mass524.26
IUPAC Name6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
SMILESCc1cc(C2CCN(C3CCN(C4CC4)CC3)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)c(F)c1)n2C
InChIInChI=1S/C29H37FN4O2S/c1-19-16-22(20-8-12-33(13-9-20)24-10-14-34(15-11-24)23-5-6-23)18-26-28(19)31-29(32(26)2)21-4-7-27(25(30)17-21)37(3,35)36/h4,7,16-18,20,23-24H,5-6,8-15H2,1-3H3
InChIKeyANXNZQMFMCOTQJ-UHFFFAOYSA-N
XLogP4.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
CID 174059218
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
CID 162735807
6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735871
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
CID 166980763
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566175

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole?
The IUPAC name of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole (CID 162735930) is 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole.
What is the SMILES notation for 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole?
The canonical SMILES for 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole is Cc1cc(C2CCN(C3CCN(C4CC4)CC3)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)c(F)c1)n2C.
What is the InChIKey of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole?
The InChIKey is ANXNZQMFMCOTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2S/c1-19-16-22(20-8-12-33(13-9-20)24-10-14-34(15-11-24)23-5-6-23)18-26-28(19)31-29(32(26)2)21-4-7-27(25(30)17-21)37(3,35)36/h4,7,16-18,20,23-24H,5-6,8-15H2,1-3H3.
What are the key properties of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole?
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole has a molecular weight of 524.71 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole is sourced from PubChem (CID 162735930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).