5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide

C19H20BrF3N2O3 — CID 71499485

IUPAC5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc(CCOc2ccc(Br)c(OC(F)(F)F)c2)cn1
InChIInChI=1S/C19H20BrF3N2O3/c1-12(2)10-25-18(26)16-6-3-13(11-24-16)7-8-27-14-4-5-15(20)17(9-14)28-19(21,22)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26)
InChIKeyPJJXFDGWDIAQPQ-UHFFFAOYSA-N
MW461.28 g/mol
LogP4.75
Rot. Bonds8

About 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide

5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide (PubChem CID 71499485) has the molecular formula C19H20BrF3N2O3 and a molecular weight of 461.28 g/mol. Its IUPAC name is 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
PubChem CID71499485
Molecular FormulaC19H20BrF3N2O3
Molecular Weight461.28 g/mol
Exact Mass460.06
IUPAC Name5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc(CCOc2ccc(Br)c(OC(F)(F)F)c2)cn1
InChIInChI=1S/C19H20BrF3N2O3/c1-12(2)10-25-18(26)16-6-3-13(11-24-16)7-8-27-14-4-5-15(20)17(9-14)28-19(21,22)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26)
InChIKeyPJJXFDGWDIAQPQ-UHFFFAOYSA-N
XLogP4.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The IUPAC name of 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide (CID 71499485) is 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide is CC(C)CNC(=O)c1ccc(CCOc2ccc(Br)c(OC(F)(F)F)c2)cn1.
What is the InChIKey of 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The InChIKey is PJJXFDGWDIAQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O3/c1-12(2)10-25-18(26)16-6-3-13(11-24-16)7-8-27-14-4-5-15(20)17(9-14)28-19(21,22)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26).
What are the key properties of 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 461.28 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 71499485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).