N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide

C15H19F5N2O4S — CID 166845022

IUPACN-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide
SMILESO=C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F5N2O4S/c16-14(17,7-21-27(25,26)15(18,19)20)12(24)22-11(23)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10,21H,1-7H2,(H,22,23,24)
InChIKeyYDIOLZCFURKUNZ-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.92
Rot. Bonds5

About N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide

N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide (PubChem CID 166845022) has the molecular formula C15H19F5N2O4S and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide
PubChem CID166845022
Molecular FormulaC15H19F5N2O4S
Molecular Weight418.38 g/mol
Exact Mass418.10
IUPAC NameN-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide
SMILESO=C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F5N2O4S/c16-14(17,7-21-27(25,26)15(18,19)20)12(24)22-11(23)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10,21H,1-7H2,(H,22,23,24)
InChIKeyYDIOLZCFURKUNZ-UHFFFAOYSA-N
XLogP1.92
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
CID 161272172
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 75361888
N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
CID 54787722
N-(1-adamantyl)-2,2-difluoro-2-sulfamoylacetamide
CID 129295001
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
CID 89449458
N-(dimethylcarbamothioyl)adamantane-1-carboxamide
CID 54787714
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
methyl 2-(adamantane-1-carbonylamino)prop-2-enoate
CID 101073434
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
N-(2-hydroxy-2,3-dimethylbutyl)adamantane-1-carboxamide
CID 111483676
1,1,1-trifluoro-N-(2,2,3,3,3-pentafluoropropyl)methanesulfonamide
CID 154642826

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide?
The IUPAC name of N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide (CID 166845022) is N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide is O=C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide?
The InChIKey is YDIOLZCFURKUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5N2O4S/c16-14(17,7-21-27(25,26)15(18,19)20)12(24)22-11(23)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10,21H,1-7H2,(H,22,23,24).
What are the key properties of N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide?
N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-(trifluoromethylsulfonylamino)propanoyl]adamantane-1-carboxamide is sourced from PubChem (CID 166845022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).