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

C15H16F2NO2SY- — CID 153452049

IUPAC1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)cc1.[Y]
InChIInChI=1S/C15H16F2NO2S.Y/c1-21-10-20-12-7-5-11(6-8-12)13-3-2-4-15(19)18(13)9-14(16)17;/h5-8,14H,2,4,9-10H2,1H3;/q-1;
InChIKeyJQFUTWUKIRYNJY-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.41
Rot. Bonds6

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

1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153452049) has the molecular formula C15H16F2NO2SY- and a molecular weight of 401.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153452049
Molecular FormulaC15H16F2NO2SY-
Molecular Weight401.27 g/mol
Exact Mass400.99
IUPAC Name1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)cc1.[Y]
InChIInChI=1S/C15H16F2NO2S.Y/c1-21-10-20-12-7-5-11(6-8-12)13-3-2-4-15(19)18(13)9-14(16)17;/h5-8,14H,2,4,9-10H2,1H3;/q-1;
InChIKeyJQFUTWUKIRYNJY-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153452049) is 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CSCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)cc1.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is JQFUTWUKIRYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2NO2S.Y/c1-21-10-20-12-7-5-11(6-8-12)13-3-2-4-15(19)18(13)9-14(16)17;/h5-8,14H,2,4,9-10H2,1H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 401.27 g/mol, XLogP of 3.41, 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-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153452049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).