5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole

C28H35FN4O2S — CID 162735898

IUPAC5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)nc2cc(C3CCN(C4CCN(C5CC5)CC4)CC3)c(F)cc21
InChIInChI=1S/C28H35FN4O2S/c1-31-27-18-25(29)24(17-26(27)30-28(31)20-3-7-23(8-4-20)36(2,34)35)19-9-13-32(14-10-19)22-11-15-33(16-12-22)21-5-6-21/h3-4,7-8,17-19,21-22H,5-6,9-16H2,1-2H3
InChIKeyGSZQTVNBVVGPNJ-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.59
Rot. Bonds5

About 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole

5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 162735898) has the molecular formula C28H35FN4O2S and a molecular weight of 510.68 g/mol. Its IUPAC name is 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID162735898
Molecular FormulaC28H35FN4O2S
Molecular Weight510.68 g/mol
Exact Mass510.25
IUPAC Name5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)nc2cc(C3CCN(C4CCN(C5CC5)CC4)CC3)c(F)cc21
InChIInChI=1S/C28H35FN4O2S/c1-31-27-18-25(29)24(17-26(27)30-28(31)20-3-7-23(8-4-20)36(2,34)35)19-9-13-32(14-10-19)22-11-15-33(16-12-22)21-5-6-21/h3-4,7-8,17-19,21-22H,5-6,9-16H2,1-2H3
InChIKeyGSZQTVNBVVGPNJ-UHFFFAOYSA-N
XLogP4.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735842
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
CID 162736164
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
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
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
6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735871
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 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (CID 162735898) is 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is Cn1c(-c2ccc(S(C)(=O)=O)cc2)nc2cc(C3CCN(C4CCN(C5CC5)CC4)CC3)c(F)cc21.
What is the InChIKey of 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is GSZQTVNBVVGPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2S/c1-31-27-18-25(29)24(17-26(27)30-28(31)20-3-7-23(8-4-20)36(2,34)35)19-9-13-32(14-10-19)22-11-15-33(16-12-22)21-5-6-21/h3-4,7-8,17-19,21-22H,5-6,9-16H2,1-2H3.
What are the key properties of 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 510.68 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 162735898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).