N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide

C20H25F3N2OS — CID 18230617

IUPACN-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1SCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25F3N2OS/c1-12(19-8-13-5-14(9-19)7-15(6-13)10-19)25-17(26)16-3-2-4-24-18(16)27-11-20(21,22)23/h2-4,12-15H,5-11H2,1H3,(H,25,26)
InChIKeyNKNAKOLIDNJPAG-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.07
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide

N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide (PubChem CID 18230617) has the molecular formula C20H25F3N2OS and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
PubChem CID18230617
Molecular FormulaC20H25F3N2OS
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1SCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25F3N2OS/c1-12(19-8-13-5-14(9-19)7-15(6-13)10-19)25-17(26)16-3-2-4-24-18(16)27-11-20(21,22)23/h2-4,12-15H,5-11H2,1H3,(H,25,26)
InChIKeyNKNAKOLIDNJPAG-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide (CID 18230617) is N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide is CC(NC(=O)c1cccnc1SCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is NKNAKOLIDNJPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2OS/c1-12(19-8-13-5-14(9-19)7-15(6-13)10-19)25-17(26)16-3-2-4-24-18(16)27-11-20(21,22)23/h2-4,12-15H,5-11H2,1H3,(H,25,26).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 18230617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).