N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide

C19H24F3N3O — CID 21063660

IUPACN-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC12CC3(C#N)CC(C#N)(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C19H24F3N3O/c1-4-14(2,3)13(26)25-18-8-15(11-23)5-16(9-18,12-24)7-17(6-15,10-18)19(20,21)22/h4-10H2,1-3H3,(H,25,26)
InChIKeyBWYDWTUBFBXZAB-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.23
Rot. Bonds3

About N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide

N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide (PubChem CID 21063660) has the molecular formula C19H24F3N3O and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide
PubChem CID21063660
Molecular FormulaC19H24F3N3O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC NameN-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC12CC3(C#N)CC(C#N)(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C19H24F3N3O/c1-4-14(2,3)13(26)25-18-8-15(11-23)5-16(9-18,12-24)7-17(6-15,10-18)19(20,21)22/h4-10H2,1-3H3,(H,25,26)
InChIKeyBWYDWTUBFBXZAB-UHFFFAOYSA-N
XLogP4.23
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.23
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-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide (CID 21063660) is N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NC12CC3(C#N)CC(C#N)(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide?
The InChIKey is BWYDWTUBFBXZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O/c1-4-14(2,3)13(26)25-18-8-15(11-23)5-16(9-18,12-24)7-17(6-15,10-18)19(20,21)22/h4-10H2,1-3H3,(H,25,26).
What are the key properties of N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide?
N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide has a molecular weight of 367.42 g/mol, XLogP of 4.23, 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-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 21063660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).