2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate

C32H51F2N5O4S — CID 143204199

IUPAC2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
SMILESCC(C)CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C32H51F2N5O4S/c1-22(2)20-31(6,7)43-29(40)35-24-13-17-38(18-14-24)44(41,42)37(8)25-9-10-27-26(19-25)36-28(30(3,4)5)39(27)21-23-11-15-32(33,34)16-12-23/h9-10,19,22-24H,11-18,20-21H2,1-8H3,(H,35,40)
InChIKeyJAGOJAFXLGWUGG-UHFFFAOYSA-N
MW639.85 g/mol
LogP6.86
Rot. Bonds9

About 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate

2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate (PubChem CID 143204199) has the molecular formula C32H51F2N5O4S and a molecular weight of 639.85 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
PubChem CID143204199
Molecular FormulaC32H51F2N5O4S
Molecular Weight639.85 g/mol
Exact Mass639.36
IUPAC Name2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
SMILESCC(C)CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C32H51F2N5O4S/c1-22(2)20-31(6,7)43-29(40)35-24-13-17-38(18-14-24)44(41,42)37(8)25-9-10-27-26(19-25)36-28(30(3,4)5)39(27)21-23-11-15-32(33,34)16-12-23/h9-10,19,22-24H,11-18,20-21H2,1-8H3,(H,35,40)
InChIKeyJAGOJAFXLGWUGG-UHFFFAOYSA-N
XLogP6.86
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
tert-butyl N-[1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylazetidin-3-yl]carbamate;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride
CID 158845407
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide
CID 143204149
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
CID 143204220
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate
CID 87597023
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 24872347

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate (CID 143204199) is 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate is CC(C)CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1.
What is the InChIKey of 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate?
The InChIKey is JAGOJAFXLGWUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51F2N5O4S/c1-22(2)20-31(6,7)43-29(40)35-24-13-17-38(18-14-24)44(41,42)37(8)25-9-10-27-26(19-25)36-28(30(3,4)5)39(27)21-23-11-15-32(33,34)16-12-23/h9-10,19,22-24H,11-18,20-21H2,1-8H3,(H,35,40).
What are the key properties of 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate?
2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate has a molecular weight of 639.85 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 143204199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).