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

C31H43FN4O3S — CID 162735902

IUPAC5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3cc4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4cc3F)CC2)CC(C)N1CCOC
InChIInChI=1S/C31H43FN4O3S/c1-6-24-18-25(17-21(2)36(24)15-16-39-4)35-13-11-22(12-14-35)27-19-29-30(20-28(27)32)34(3)31(33-29)23-7-9-26(10-8-23)40(5,37)38/h7-10,19-22,24-25H,6,11-18H2,1-5H3
InChIKeyOZPQTRIIJDAISI-UHFFFAOYSA-N
MW570.78 g/mol
LogP5.24
Rot. Bonds8

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

5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 162735902) has the molecular formula C31H43FN4O3S and a molecular weight of 570.78 g/mol. Its IUPAC name is 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID162735902
Molecular FormulaC31H43FN4O3S
Molecular Weight570.78 g/mol
Exact Mass570.30
IUPAC Name5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3cc4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4cc3F)CC2)CC(C)N1CCOC
InChIInChI=1S/C31H43FN4O3S/c1-6-24-18-25(17-21(2)36(24)15-16-39-4)35-13-11-22(12-14-35)27-19-29-30(20-28(27)32)34(3)31(33-29)23-7-9-26(10-8-23)40(5,37)38/h7-10,19-22,24-25H,6,11-18H2,1-5H3
InChIKeyOZPQTRIIJDAISI-UHFFFAOYSA-N
XLogP5.24
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 166980676
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
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
5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
CID 166980597
1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
CID 162736164
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
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
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (CID 162735902) is 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is CCC1CC(N2CCC(c3cc4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4cc3F)CC2)CC(C)N1CCOC.
What is the InChIKey of 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is OZPQTRIIJDAISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4O3S/c1-6-24-18-25(17-21(2)36(24)15-16-39-4)35-13-11-22(12-14-35)27-19-29-30(20-28(27)32)34(3)31(33-29)23-7-9-26(10-8-23)40(5,37)38/h7-10,19-22,24-25H,6,11-18H2,1-5H3.
What are the key properties of 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 570.78 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 162735902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).