2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide

C25H36F3N5O4S — CID 11526939

IUPAC2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide
SMILESCc1c(NS(=O)(=O)N2CCC(NC(=O)C(C)(C)C)CC2)ccc2c1nc(C(F)(F)F)n2CC1CCOCC1
InChIInChI=1S/C25H36F3N5O4S/c1-16-19(31-38(35,36)32-11-7-18(8-12-32)29-23(34)24(2,3)4)5-6-20-21(16)30-22(25(26,27)28)33(20)15-17-9-13-37-14-10-17/h5-6,17-18,31H,7-15H2,1-4H3,(H,29,34)
InChIKeyREWUSXPCCATVMZ-UHFFFAOYSA-N
MW559.66 g/mol
LogP4.07
Rot. Bonds6

About 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide

2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide (PubChem CID 11526939) has the molecular formula C25H36F3N5O4S and a molecular weight of 559.66 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide
PubChem CID11526939
Molecular FormulaC25H36F3N5O4S
Molecular Weight559.66 g/mol
Exact Mass559.24
IUPAC Name2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide
SMILESCc1c(NS(=O)(=O)N2CCC(NC(=O)C(C)(C)C)CC2)ccc2c1nc(C(F)(F)F)n2CC1CCOCC1
InChIInChI=1S/C25H36F3N5O4S/c1-16-19(31-38(35,36)32-11-7-18(8-12-32)29-23(34)24(2,3)4)5-6-20-21(16)30-22(25(26,27)28)33(20)15-17-9-13-37-14-10-17/h5-6,17-18,31H,7-15H2,1-4H3,(H,29,34)
InChIKeyREWUSXPCCATVMZ-UHFFFAOYSA-N
XLogP4.07
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-N-[4-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]acetamide
CID 91366424
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 159468711
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide
CID 143204279
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672
2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide
CID 161084826
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide (CID 11526939) is 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide is Cc1c(NS(=O)(=O)N2CCC(NC(=O)C(C)(C)C)CC2)ccc2c1nc(C(F)(F)F)n2CC1CCOCC1.
What is the InChIKey of 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide?
The InChIKey is REWUSXPCCATVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N5O4S/c1-16-19(31-38(35,36)32-11-7-18(8-12-32)29-23(34)24(2,3)4)5-6-20-21(16)30-22(25(26,27)28)33(20)15-17-9-13-37-14-10-17/h5-6,17-18,31H,7-15H2,1-4H3,(H,29,34).
What are the key properties of 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide?
2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide has a molecular weight of 559.66 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 11526939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).