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

C20H16BrF3N2O3 — CID 11669976

IUPAC3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)nc2)c(=O)c1Br
InChIInChI=1S/C20H16BrF3N2O3/c1-11-17(19(27)18(21)12(2)26-11)14-5-8-16(25-9-14)28-10-13-3-6-15(7-4-13)29-20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyYISCDAWSGMIIAZ-UHFFFAOYSA-N
MW469.26 g/mol
LogP5.29
Rot. Bonds5

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

3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one (PubChem CID 11669976) has the molecular formula C20H16BrF3N2O3 and a molecular weight of 469.26 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one
PubChem CID11669976
Molecular FormulaC20H16BrF3N2O3
Molecular Weight469.26 g/mol
Exact Mass468.03
IUPAC Name3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)nc2)c(=O)c1Br
InChIInChI=1S/C20H16BrF3N2O3/c1-11-17(19(27)18(21)12(2)26-11)14-5-8-16(25-9-14)28-10-13-3-6-15(7-4-13)29-20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyYISCDAWSGMIIAZ-UHFFFAOYSA-N
XLogP5.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one (CID 11669976) is 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)nc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
The InChIKey is YISCDAWSGMIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O3/c1-11-17(19(27)18(21)12(2)26-11)14-5-8-16(25-9-14)28-10-13-3-6-15(7-4-13)29-20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one?
3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one has a molecular weight of 469.26 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethyl-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 11669976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).