N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide

C18H22F3N3O — CID 21063655

IUPACN-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
SMILESCCC(C)(C(=O)NC12CC3CC(C#N)(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H22F3N3O/c1-3-14(2,18(19,20)21)13(25)24-17-6-12-4-15(8-17,10-22)7-16(5-12,9-17)11-23/h12H,3-9H2,1-2H3,(H,24,25)
InChIKeyOPAZUAWWRNLUQG-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.84
Rot. Bonds3

About N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide

N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide (PubChem CID 21063655) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
PubChem CID21063655
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC NameN-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
SMILESCCC(C)(C(=O)NC12CC3CC(C#N)(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H22F3N3O/c1-3-14(2,18(19,20)21)13(25)24-17-6-12-4-15(8-17,10-22)7-16(5-12,9-17)11-23/h12H,3-9H2,1-2H3,(H,24,25)
InChIKeyOPAZUAWWRNLUQG-UHFFFAOYSA-N
XLogP3.84
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
The IUPAC name of N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide (CID 21063655) is N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide.
What is the SMILES notation for N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
The canonical SMILES for N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide is CCC(C)(C(=O)NC12CC3CC(C#N)(CC(C#N)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
The InChIKey is OPAZUAWWRNLUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-3-14(2,18(19,20)21)13(25)24-17-6-12-4-15(8-17,10-22)7-16(5-12,9-17)11-23/h12H,3-9H2,1-2H3,(H,24,25).
What are the key properties of N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide has a molecular weight of 353.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 21063655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).