N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C20H28F3N7O4S — CID 58040004

About N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 58040004) has the molecular formula C20H28F3N7O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
• PubChem CID: 58040004
• Molecular Formula: C20H28F3N7O4S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
• SMILES: Cc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)n2)o1
• InChI: InChI=1S/C20H28F3N7O4S/c1-15-5-6-16(34-15)13-24-17-25-18(27-19(26-17)33-14-20(21,22)23)28-9-11-30(12-10-28)35(31,32)29-7-3-2-4-8-29/h5-6H,2-4,7-14H2,1H3,(H,24,25,26,27)
• InChIKey: ZRKOXIGBTLPMGR-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?

The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 58040004) is N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is Cc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)n2)o1.

What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?

The InChIKey is ZRKOXIGBTLPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7O4S/c1-15-5-6-16(34-15)13-24-17-25-18(27-19(26-17)33-14-20(21,22)23)28-9-11-30(12-10-28)35(31,32)29-7-3-2-4-8-29/h5-6H,2-4,7-14H2,1H3,(H,24,25,26,27).

What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?

N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 519.55 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).