4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole

C28H35FN4O3S — CID 162736187

About 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole

4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole (PubChem CID 162736187) has the molecular formula C28H35FN4O3S and a molecular weight of 526.68 g/mol. Its IUPAC name is 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
• PubChem CID: 162736187
• Molecular Formula: C28H35FN4O3S
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.24
• IUPAC Name: 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
• SMILES: Cn1c(-c2ccc(S(C)(=O)=O)cc2)nc2c(F)cc(C3CCN(C4CCN(C5COC5)CC4)CC3)cc21
• InChI: InChI=1S/C28H35FN4O3S/c1-31-26-16-21(15-25(29)27(26)30-28(31)20-3-5-24(6-4-20)37(2,34)35)19-7-11-32(12-8-19)22-9-13-33(14-10-22)23-17-36-18-23/h3-6,15-16,19,22-23H,7-14,17-18H2,1-2H3
• InChIKey: GAZXFYSLHONILQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole?

The IUPAC name of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole (CID 162736187) is 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole.

What is the SMILES notation for 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole?

The canonical SMILES for 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole is Cn1c(-c2ccc(S(C)(=O)=O)cc2)nc2c(F)cc(C3CCN(C4CCN(C5COC5)CC4)CC3)cc21.

What is the InChIKey of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole?

The InChIKey is GAZXFYSLHONILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3S/c1-31-26-16-21(15-25(29)27(26)30-28(31)20-3-5-24(6-4-20)37(2,34)35)19-7-11-32(12-8-19)22-9-13-33(14-10-22)23-17-36-18-23/h3-6,15-16,19,22-23H,7-14,17-18H2,1-2H3.

What are the key properties of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole?

4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole has a molecular weight of 526.68 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole is sourced from PubChem (CID 162736187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).