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

C28H35FN4O3S — CID 162736187

IUPAC4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)nc2c(F)cc(C3CCN(C4CCN(C5COC5)CC4)CC3)cc21
InChIInChI=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
InChIKeyGAZXFYSLHONILQ-UHFFFAOYSA-N
MW526.68 g/mol
LogP3.83
Rot. Bonds5

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 Name4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
PubChem CID162736187
Molecular FormulaC28H35FN4O3S
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)nc2c(F)cc(C3CCN(C4CCN(C5COC5)CC4)CC3)cc21
InChIInChI=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
InChIKeyGAZXFYSLHONILQ-UHFFFAOYSA-N
XLogP3.83
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).