6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C23H31F3N4O2 — CID 67456497

IUPAC6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cccc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)n1
InChIInChI=1S/C23H31F3N4O2/c1-5-29(15-23(24,25)26)20(31)18-8-6-7-17(27-18)19-14-30(21(28-19)22(2,3)4)13-16-9-11-32-12-10-16/h6-8,14,16H,5,9-13,15H2,1-4H3
InChIKeyYFHCBKKEJNWJDK-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.69
Rot. Bonds6

About 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 67456497) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID67456497
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC Name6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cccc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)n1
InChIInChI=1S/C23H31F3N4O2/c1-5-29(15-23(24,25)26)20(31)18-8-6-7-17(27-18)19-14-30(21(28-19)22(2,3)4)13-16-9-11-32-12-10-16/h6-8,14,16H,5,9-13,15H2,1-4H3
InChIKeyYFHCBKKEJNWJDK-UHFFFAOYSA-N
XLogP4.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 67456497) is 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is CCN(CC(F)(F)F)C(=O)c1cccc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)n1.
What is the InChIKey of 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is YFHCBKKEJNWJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-5-29(15-23(24,25)26)20(31)18-8-6-7-17(27-18)19-14-30(21(28-19)22(2,3)4)13-16-9-11-32-12-10-16/h6-8,14,16H,5,9-13,15H2,1-4H3.
What are the key properties of 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 67456497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).