1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C16H16F4NO2SY- — CID 153451397

IUPAC1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1cc(F)c(C2=[C-]CC(C)C(=O)N2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C16H16F4NO2S.Y/c1-9-3-4-13(21(16(9)22)7-14(19)20)15-11(17)5-10(6-12(15)18)23-8-24-2;/h5-6,9,14H,3,7-8H2,1-2H3;/q-1;
InChIKeyUDAUWCIEPNREDE-UHFFFAOYSA-N
MW451.27 g/mol
LogP3.94
Rot. Bonds6

About 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451397) has the molecular formula C16H16F4NO2SY- and a molecular weight of 451.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451397
Molecular FormulaC16H16F4NO2SY-
Molecular Weight451.27 g/mol
Exact Mass450.99
IUPAC Name1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1cc(F)c(C2=[C-]CC(C)C(=O)N2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C16H16F4NO2S.Y/c1-9-3-4-13(21(16(9)22)7-14(19)20)15-11(17)5-10(6-12(15)18)23-8-24-2;/h5-6,9,14H,3,7-8H2,1-2H3;/q-1;
InChIKeyUDAUWCIEPNREDE-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451160
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
CID 153450535
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
CID 153451782
2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153451739
6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452019
6-(4-ethoxy-2,6-difluorophenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451054
1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452049
1-(2,2-difluoroethyl)-6-(2,6-difluorophenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451765
3-bromo-6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450466
6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450934
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451949

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451397) is 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CSCOc1cc(F)c(C2=[C-]CC(C)C(=O)N2CC(F)F)c(F)c1.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is UDAUWCIEPNREDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4NO2S.Y/c1-9-3-4-13(21(16(9)22)7-14(19)20)15-11(17)5-10(6-12(15)18)23-8-24-2;/h5-6,9,14H,3,7-8H2,1-2H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 451.27 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).