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

C24H28F4N4O3S — CID 168975125

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

ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide (PubChem CID 168975125) has the molecular formula C24H28F4N4O3S and a molecular weight of 528.57 g/mol. Its IUPAC name is ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
• PubChem CID: 168975125
• Molecular Formula: C24H28F4N4O3S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.18
• IUPAC Name: ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
• SMILES: CC.CSNC(=O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cc(F)c3occc3c2)CC1
• InChI: InChI=1S/C22H22F4N4O3S.C2H6/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;1-2/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,29,31);1-2H3
• InChIKey: BWBJUSBJCXACOD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?

The IUPAC name of ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide (CID 168975125) is ethane;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 ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?

The canonical SMILES for ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide is CC.CSNC(=O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cc(F)c3occc3c2)CC1.

What is the InChIKey of ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?

The InChIKey is BWBJUSBJCXACOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S.C2H6/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;1-2/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,29,31);1-2H3.

What are the key properties of ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide?

ethane;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 528.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;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 168975125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).