4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C22H23F3N2O3S — CID 90196312

IUPAC4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(C(F)(F)F)nn3)OC2=O)c(C)c1
InChIInChI=1S/C22H23F3N2O3S/c1-11-7-12(2)19(13(3)8-11)20-15(28)9-16(30-21(20)29)14(4)10-31-18-6-5-17(26-27-18)22(23,24)25/h5-8,14,16,28H,9-10H2,1-4H3
InChIKeyHWLHOBJJVIKPLT-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.43
Rot. Bonds5

About 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 90196312) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID90196312
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(C(F)(F)F)nn3)OC2=O)c(C)c1
InChIInChI=1S/C22H23F3N2O3S/c1-11-7-12(2)19(13(3)8-11)20-15(28)9-16(30-21(20)29)14(4)10-31-18-6-5-17(26-27-18)22(23,24)25/h5-8,14,16,28H,9-10H2,1-4H3
InChIKeyHWLHOBJJVIKPLT-UHFFFAOYSA-N
XLogP5.43
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 90196312) is 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(C(F)(F)F)nn3)OC2=O)c(C)c1.
What is the InChIKey of 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is HWLHOBJJVIKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-11-7-12(2)19(13(3)8-11)20-15(28)9-16(30-21(20)29)14(4)10-31-18-6-5-17(26-27-18)22(23,24)25/h5-8,14,16,28H,9-10H2,1-4H3.
What are the key properties of 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 452.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 90196312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).