6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole

C29H35FN4O2S — CID 162735871

IUPAC6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCS(=O)(=O)c1ccc(-c2nc3c(F)cc(C4CCN(C5CC6CCC(C5)N6)CC4)cc3n2C2CC2)cc1
InChIInChI=1S/C29H35FN4O2S/c1-37(35,36)25-8-2-19(3-9-25)29-32-28-26(30)14-20(15-27(28)34(29)23-6-7-23)18-10-12-33(13-11-18)24-16-21-4-5-22(17-24)31-21/h2-3,8-9,14-15,18,21-24,31H,4-7,10-13,16-17H2,1H3
InChIKeyWVSAEQVHRRTVHQ-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.04
Rot. Bonds5

About 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole

6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 162735871) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID162735871
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC Name6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCS(=O)(=O)c1ccc(-c2nc3c(F)cc(C4CCN(C5CC6CCC(C5)N6)CC4)cc3n2C2CC2)cc1
InChIInChI=1S/C29H35FN4O2S/c1-37(35,36)25-8-2-19(3-9-25)29-32-28-26(30)14-20(15-27(28)34(29)23-6-7-23)18-10-12-33(13-11-18)24-16-21-4-5-22(17-24)31-21/h2-3,8-9,14-15,18,21-24,31H,4-7,10-13,16-17H2,1H3
InChIKeyWVSAEQVHRRTVHQ-UHFFFAOYSA-N
XLogP5.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
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
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
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
1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole
CID 166980733
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole
CID 53260883
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735902
5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 166980676

Frequently Asked Questions

What is the IUPAC name of 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole (CID 162735871) is 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole is CS(=O)(=O)c1ccc(-c2nc3c(F)cc(C4CCN(C5CC6CCC(C5)N6)CC4)cc3n2C2CC2)cc1.
What is the InChIKey of 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is WVSAEQVHRRTVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-37(35,36)25-8-2-19(3-9-25)29-32-28-26(30)14-20(15-27(28)34(29)23-6-7-23)18-10-12-33(13-11-18)24-16-21-4-5-22(17-24)31-21/h2-3,8-9,14-15,18,21-24,31H,4-7,10-13,16-17H2,1H3.
What are the key properties of 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole?
6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 522.69 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 162735871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).