3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one

C20H16BrF3N2O2 — CID 44529089

IUPAC3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCc3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIInChI=1S/C20H16BrF3N2O2/c1-11-17(19(27)18(21)12(2)26-11)14-6-7-16(25-9-14)28-10-13-4-3-5-15(8-13)20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeySKSSJLUQENPPMH-UHFFFAOYSA-N
MW453.26 g/mol
LogP5.41
Rot. Bonds4

About 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one

3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one (PubChem CID 44529089) has the molecular formula C20H16BrF3N2O2 and a molecular weight of 453.26 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one
PubChem CID44529089
Molecular FormulaC20H16BrF3N2O2
Molecular Weight453.26 g/mol
Exact Mass452.03
IUPAC Name3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCc3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIInChI=1S/C20H16BrF3N2O2/c1-11-17(19(27)18(21)12(2)26-11)14-6-7-16(25-9-14)28-10-13-4-3-5-15(8-13)20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeySKSSJLUQENPPMH-UHFFFAOYSA-N
XLogP5.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one (CID 44529089) is 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(OCc3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
The InChIKey is SKSSJLUQENPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O2/c1-11-17(19(27)18(21)12(2)26-11)14-6-7-16(25-9-14)28-10-13-4-3-5-15(8-13)20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one has a molecular weight of 453.26 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 44529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).