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

C21H19F3N2O2S — CID 44528656

IUPAC2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2ccc(OCCSc3ccc(C(F)(F)F)cn3)cc2)c(C)[nH]1
InChIInChI=1S/C21H19F3N2O2S/c1-13-11-18(27)20(14(2)26-13)15-3-6-17(7-4-15)28-9-10-29-19-8-5-16(12-25-19)21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)
InChIKeyCSTXGYDUZGXHNK-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.24
Rot. Bonds6

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

2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one (PubChem CID 44528656) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one
PubChem CID44528656
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2ccc(OCCSc3ccc(C(F)(F)F)cn3)cc2)c(C)[nH]1
InChIInChI=1S/C21H19F3N2O2S/c1-13-11-18(27)20(14(2)26-13)15-3-6-17(7-4-15)28-9-10-29-19-8-5-16(12-25-19)21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)
InChIKeyCSTXGYDUZGXHNK-UHFFFAOYSA-N
XLogP5.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one?
The IUPAC name of 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one (CID 44528656) is 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one is Cc1cc(=O)c(-c2ccc(OCCSc3ccc(C(F)(F)F)cn3)cc2)c(C)[nH]1.
What is the InChIKey of 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one?
The InChIKey is CSTXGYDUZGXHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-13-11-18(27)20(14(2)26-13)15-3-6-17(7-4-15)28-9-10-29-19-8-5-16(12-25-19)21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one?
2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one has a molecular weight of 420.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 44528656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).