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

C19H14BrF3N2O — CID 44529351

IUPAC3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIInChI=1S/C19H14BrF3N2O/c1-10-16(18(26)17(20)11(2)25-10)13-6-7-15(24-9-13)12-4-3-5-14(8-12)19(21,22)23/h3-9H,1-2H3,(H,25,26)
InChIKeyPJTLURISAIGCBN-UHFFFAOYSA-N
MW423.23 g/mol
LogP5.50
Rot. Bonds2

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

3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one (PubChem CID 44529351) has the molecular formula C19H14BrF3N2O and a molecular weight of 423.23 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one
PubChem CID44529351
Molecular FormulaC19H14BrF3N2O
Molecular Weight423.23 g/mol
Exact Mass422.02
IUPAC Name3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIInChI=1S/C19H14BrF3N2O/c1-10-16(18(26)17(20)11(2)25-10)13-6-7-15(24-9-13)12-4-3-5-14(8-12)19(21,22)23/h3-9H,1-2H3,(H,25,26)
InChIKeyPJTLURISAIGCBN-UHFFFAOYSA-N
XLogP5.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one (CID 44529351) is 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
The InChIKey is PJTLURISAIGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N2O/c1-10-16(18(26)17(20)11(2)25-10)13-6-7-15(24-9-13)12-4-3-5-14(8-12)19(21,22)23/h3-9H,1-2H3,(H,25,26).
What are the key properties of 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one has a molecular weight of 423.23 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 44529351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).