N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide

C21H27F3N2O2 — CID 71453477

IUPACN-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCCC(F)(F)F
InChIInChI=1S/C21H27F3N2O2/c1-13-5-18(27)17(12-26(13)4-2-3-21(22,23)24)19(28)25-20-9-14-6-15(10-20)8-16(7-14)11-20/h5,12,14-16H,2-4,6-11H2,1H3,(H,25,28)
InChIKeyJETYTZFLVSGSDN-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.20
Rot. Bonds5

About N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide

N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide (PubChem CID 71453477) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
PubChem CID71453477
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC NameN-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCCC(F)(F)F
InChIInChI=1S/C21H27F3N2O2/c1-13-5-18(27)17(12-26(13)4-2-3-21(22,23)24)19(28)25-20-9-14-6-15(10-20)8-16(7-14)11-20/h5,12,14-16H,2-4,6-11H2,1H3,(H,25,28)
InChIKeyJETYTZFLVSGSDN-UHFFFAOYSA-N
XLogP4.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide (CID 71453477) is N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide is Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCCC(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide?
The InChIKey is JETYTZFLVSGSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-13-5-18(27)17(12-26(13)4-2-3-21(22,23)24)19(28)25-20-9-14-6-15(10-20)8-16(7-14)11-20/h5,12,14-16H,2-4,6-11H2,1H3,(H,25,28).
What are the key properties of N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide?
N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-methyl-4-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide is sourced from PubChem (CID 71453477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).