5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one

C28H25ClF3NO4S — CID 118461431

IUPAC5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one
SMILESCc1ccc(SCC(C)C2CC(O)=C(c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3C)C(=O)O2)cc1
InChIInChI=1S/C28H25ClF3NO4S/c1-15-4-7-20(8-5-15)38-14-17(3)24-12-23(34)25(27(35)37-24)21-9-6-19(10-16(21)2)36-26-22(29)11-18(13-33-26)28(30,31)32/h4-11,13,17,24,34H,12,14H2,1-3H3
InChIKeyPSRUAZZGRAMTAC-UHFFFAOYSA-N
MW564.03 g/mol
LogP8.18
Rot. Bonds7

About 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one

5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one (PubChem CID 118461431) has the molecular formula C28H25ClF3NO4S and a molecular weight of 564.03 g/mol. Its IUPAC name is 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one
PubChem CID118461431
Molecular FormulaC28H25ClF3NO4S
Molecular Weight564.03 g/mol
Exact Mass563.11
IUPAC Name5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one
SMILESCc1ccc(SCC(C)C2CC(O)=C(c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3C)C(=O)O2)cc1
InChIInChI=1S/C28H25ClF3NO4S/c1-15-4-7-20(8-5-15)38-14-17(3)24-12-23(34)25(27(35)37-24)21-9-6-19(10-16(21)2)36-26-22(29)11-18(13-33-26)28(30,31)32/h4-11,13,17,24,34H,12,14H2,1-3H3
InChIKeyPSRUAZZGRAMTAC-UHFFFAOYSA-N
XLogP8.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.03
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one (CID 118461431) is 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one is Cc1ccc(SCC(C)C2CC(O)=C(c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3C)C(=O)O2)cc1.
What is the InChIKey of 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is PSRUAZZGRAMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3NO4S/c1-15-4-7-20(8-5-15)38-14-17(3)24-12-23(34)25(27(35)37-24)21-9-6-19(10-16(21)2)36-26-22(29)11-18(13-33-26)28(30,31)32/h4-11,13,17,24,34H,12,14H2,1-3H3.
What are the key properties of 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 564.03 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118461431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).