1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide

C22H22F4N4O3S — CID 168974794

IUPAC1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
SMILESCSNC(=O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cc(F)c3occc3c2)CC1
InChIInChI=1S/C22H22F4N4O3S/c1-34-29-21(31)13-2-5-30(6-3-13)20-18(15-8-14-4-7-33-19(14)17(23)9-15)27-10-16(28-20)11-32-12-22(24,25)26/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,29,31)
InChIKeyZUIWZHWMSDJMKK-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.72
Rot. Bonds7

About 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide

1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide (PubChem CID 168974794) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
PubChem CID168974794
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
SMILESCSNC(=O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cc(F)c3occc3c2)CC1
InChIInChI=1S/C22H22F4N4O3S/c1-34-29-21(31)13-2-5-30(6-3-13)20-18(15-8-14-4-7-33-19(14)17(23)9-15)27-10-16(28-20)11-32-12-22(24,25)26/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,29,31)
InChIKeyZUIWZHWMSDJMKK-UHFFFAOYSA-N
XLogP4.72
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide (CID 168974794) is 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide is CSNC(=O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cc(F)c3occc3c2)CC1.
What is the InChIKey of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?
The InChIKey is ZUIWZHWMSDJMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-34-29-21(31)13-2-5-30(6-3-13)20-18(15-8-14-4-7-33-19(14)17(23)9-15)27-10-16(28-20)11-32-12-22(24,25)26/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,29,31).
What are the key properties of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide is sourced from PubChem (CID 168974794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).