1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one

C21H20F3N3O3S — CID 25169071

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one
SMILESCc1cc(-n2ccnc(Sc3ccc(C(F)(F)F)cn3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H20F3N3O3S/c1-13-10-15(5-6-16(13)30-12-20(2,3)29)27-9-8-25-18(19(27)28)31-17-7-4-14(11-26-17)21(22,23)24/h4-11,29H,12H2,1-3H3
InChIKeyMINLADKXCGXAFK-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one (PubChem CID 25169071) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one
PubChem CID25169071
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one
SMILESCc1cc(-n2ccnc(Sc3ccc(C(F)(F)F)cn3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H20F3N3O3S/c1-13-10-15(5-6-16(13)30-12-20(2,3)29)27-9-8-25-18(19(27)28)31-17-7-4-14(11-26-17)21(22,23)24/h4-11,29H,12H2,1-3H3
InChIKeyMINLADKXCGXAFK-UHFFFAOYSA-N
XLogP4.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one (CID 25169071) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one is Cc1cc(-n2ccnc(Sc3ccc(C(F)(F)F)cn3)c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one?
The InChIKey is MINLADKXCGXAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-13-10-15(5-6-16(13)30-12-20(2,3)29)27-9-8-25-18(19(27)28)31-17-7-4-14(11-26-17)21(22,23)24/h4-11,29H,12H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one has a molecular weight of 451.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one is sourced from PubChem (CID 25169071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).