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

C21H15BrF6N2O2 — CID 44529242

IUPAC3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIInChI=1S/C21H15BrF6N2O2/c1-10-17(19(31)18(22)11(2)30-10)13-3-4-16(29-8-13)32-9-12-5-14(20(23,24)25)7-15(6-12)21(26,27)28/h3-8H,9H2,1-2H3,(H,30,31)
InChIKeyFYXYWZVYOLWBNV-UHFFFAOYSA-N
MW521.26 g/mol
LogP6.43
Rot. Bonds4

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

3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44529242) has the molecular formula C21H15BrF6N2O2 and a molecular weight of 521.26 g/mol. Its IUPAC name is 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44529242
Molecular FormulaC21H15BrF6N2O2
Molecular Weight521.26 g/mol
Exact Mass520.02
IUPAC Name3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIInChI=1S/C21H15BrF6N2O2/c1-10-17(19(31)18(22)11(2)30-10)13-3-4-16(29-8-13)32-9-12-5-14(20(23,24)25)7-15(6-12)21(26,27)28/h3-8H,9H2,1-2H3,(H,30,31)
InChIKeyFYXYWZVYOLWBNV-UHFFFAOYSA-N
XLogP6.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.26
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one 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 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (CID 44529242) is 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)c(=O)c1Br.
What is the InChIKey of 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is FYXYWZVYOLWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF6N2O2/c1-10-17(19(31)18(22)11(2)30-10)13-3-4-16(29-8-13)32-9-12-5-14(20(23,24)25)7-15(6-12)21(26,27)28/h3-8H,9H2,1-2H3,(H,30,31).
What are the key properties of 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 521.26 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44529242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).