1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol

C18H20F3N3OS — CID 133390013

IUPAC1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
SMILESOC(C1CCN(c2cncc(SCc3ccccc3)n2)CC1)C(F)(F)F
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)17(25)14-6-8-24(9-7-14)15-10-22-11-16(23-15)26-12-13-4-2-1-3-5-13/h1-5,10-11,14,17,25H,6-9,12H2
InChIKeyNETNYFLJKPUBGT-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.91
Rot. Bonds5

About 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol

1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol (PubChem CID 133390013) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
PubChem CID133390013
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
SMILESOC(C1CCN(c2cncc(SCc3ccccc3)n2)CC1)C(F)(F)F
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)17(25)14-6-8-24(9-7-14)15-10-22-11-16(23-15)26-12-13-4-2-1-3-5-13/h1-5,10-11,14,17,25H,6-9,12H2
InChIKeyNETNYFLJKPUBGT-UHFFFAOYSA-N
XLogP3.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol (CID 133390013) is 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol is OC(C1CCN(c2cncc(SCc3ccccc3)n2)CC1)C(F)(F)F.
What is the InChIKey of 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol?
The InChIKey is NETNYFLJKPUBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c19-18(20,21)17(25)14-6-8-24(9-7-14)15-10-22-11-16(23-15)26-12-13-4-2-1-3-5-13/h1-5,10-11,14,17,25H,6-9,12H2.
What are the key properties of 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol?
1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol has a molecular weight of 383.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 133390013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).