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

C19H14BrF3N2O2 — CID 44529500

IUPAC3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c(=O)c1Br
InChIInChI=1S/C19H14BrF3N2O2/c1-10-16(18(26)17(20)11(2)25-10)13-5-8-15(24-9-13)12-3-6-14(7-4-12)27-19(21,22)23/h3-9H,1-2H3,(H,25,26)
InChIKeyVNXGLTIRWVQRLY-UHFFFAOYSA-N
MW439.23 g/mol
LogP5.38
Rot. Bonds3

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

3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one (PubChem CID 44529500) has the molecular formula C19H14BrF3N2O2 and a molecular weight of 439.23 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one
PubChem CID44529500
Molecular FormulaC19H14BrF3N2O2
Molecular Weight439.23 g/mol
Exact Mass438.02
IUPAC Name3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c(=O)c1Br
InChIInChI=1S/C19H14BrF3N2O2/c1-10-16(18(26)17(20)11(2)25-10)13-5-8-15(24-9-13)12-3-6-14(7-4-12)27-19(21,22)23/h3-9H,1-2H3,(H,25,26)
InChIKeyVNXGLTIRWVQRLY-UHFFFAOYSA-N
XLogP5.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.23
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethoxy)-N-(2-pyridin-2-ylethyl)benzamide
CID 2568535
3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridin-3-yl]-1H-pyridin-4-one
CID 11669976
3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
CID 11847770
2-(4-Methoxy-phenyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
CID 24809726
3-chloro-2,6-dimethyl-5-[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44523846
3-chloro-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridin-3-yl]-1H-pyridin-4-one
CID 44528629
3-bromo-2,6-dimethyl-5-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyridin-3-yl]-1H-pyridin-4-one
CID 44529089
3-bromo-5-[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529090
3-chloro-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529107
3-bromo-5-[6-[(3,5-difluorophenyl)methoxy]-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529113
3-bromo-2,6-dimethyl-5-[6-[[2-(trifluoromethyl)phenyl]methoxy]pyridin-3-yl]-1H-pyridin-4-one
CID 44529225
3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]pyridin-3-yl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
CID 44529242

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one (CID 44529500) is 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
The InChIKey is VNXGLTIRWVQRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N2O2/c1-10-16(18(26)17(20)11(2)25-10)13-5-8-15(24-9-13)12-3-6-14(7-4-12)27-19(21,22)23/h3-9H,1-2H3,(H,25,26).
What are the key properties of 3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one?
3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one has a molecular weight of 439.23 g/mol, XLogP of 5.38, 3 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-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 44529500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).