4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one

C22H22F4N2O2S — CID 129050836

IUPAC4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
SMILESCCc1cnc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2)s1
InChIInChI=1S/C22H22F4N2O2S/c1-2-16-13-27-21(31-16)14-10-19(28-20(29)11-14)17-7-6-15(12-18(17)23)30-9-5-3-4-8-22(24,25)26/h6-7,10-13H,2-5,8-9H2,1H3,(H,28,29)
InChIKeyOKGPFMILEJSLDR-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.37
Rot. Bonds9

About 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one

4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one (PubChem CID 129050836) has the molecular formula C22H22F4N2O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
PubChem CID129050836
Molecular FormulaC22H22F4N2O2S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC Name4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
SMILESCCc1cnc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2)s1
InChIInChI=1S/C22H22F4N2O2S/c1-2-16-13-27-21(31-16)14-10-19(28-20(29)11-14)17-7-6-15(12-18(17)23)30-9-5-3-4-8-22(24,25)26/h6-7,10-13H,2-5,8-9H2,1H3,(H,28,29)
InChIKeyOKGPFMILEJSLDR-UHFFFAOYSA-N
XLogP6.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.37
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 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
The IUPAC name of 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one (CID 129050836) is 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one is CCc1cnc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2)s1.
What is the InChIKey of 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
The InChIKey is OKGPFMILEJSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2S/c1-2-16-13-27-21(31-16)14-10-19(28-20(29)11-14)17-7-6-15(12-18(17)23)30-9-5-3-4-8-22(24,25)26/h6-7,10-13H,2-5,8-9H2,1H3,(H,28,29).
What are the key properties of 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one has a molecular weight of 454.49 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 129050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).