4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole

C29H39FN4O2S — CID 162736205

IUPAC4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
SMILESCC(C)N1CCCC(N2CCC(c3cc(F)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)CC2)CC1
InChIInChI=1S/C29H39FN4O2S/c1-20(2)33-14-5-6-24(13-17-33)34-15-11-21(12-16-34)23-18-26(30)28-27(19-23)32(3)29(31-28)22-7-9-25(10-8-22)37(4,35)36/h7-10,18-21,24H,5-6,11-17H2,1-4H3
InChIKeyOGIZEOMKRNNHGD-UHFFFAOYSA-N
MW526.72 g/mol
LogP5.23
Rot. Bonds5

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

4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole (PubChem CID 162736205) has the molecular formula C29H39FN4O2S and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
PubChem CID162736205
Molecular FormulaC29H39FN4O2S
Molecular Weight526.72 g/mol
Exact Mass526.28
IUPAC Name4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
SMILESCC(C)N1CCCC(N2CCC(c3cc(F)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)CC2)CC1
InChIInChI=1S/C29H39FN4O2S/c1-20(2)33-14-5-6-24(13-17-33)34-15-11-21(12-16-34)23-18-26(30)28-27(19-23)32(3)29(31-28)22-7-9-25(10-8-22)37(4,35)36/h7-10,18-21,24H,5-6,11-17H2,1-4H3
InChIKeyOGIZEOMKRNNHGD-UHFFFAOYSA-N
XLogP5.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
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
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
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735871
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
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
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
8-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 162735686
5-fluoro-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine
CID 162735551
6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735842

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole?
The IUPAC name of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole (CID 162736205) is 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole is CC(C)N1CCCC(N2CCC(c3cc(F)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)CC2)CC1.
What is the InChIKey of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole?
The InChIKey is OGIZEOMKRNNHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O2S/c1-20(2)33-14-5-6-24(13-17-33)34-15-11-21(12-16-34)23-18-26(30)28-27(19-23)32(3)29(31-28)22-7-9-25(10-8-22)37(4,35)36/h7-10,18-21,24H,5-6,11-17H2,1-4H3.
What are the key properties of 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole?
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole has a molecular weight of 526.72 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 162736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).