[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone

C20H20F6N4O4S — CID 46837247

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone (PubChem CID 46837247) has the molecular formula C20H20F6N4O4S and a molecular weight of 526.46 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 46837247
• Molecular Formula: C20H20F6N4O4S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.11
• IUPAC Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
• SMILES: CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F
• InChI: InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-15-4-3-13(35(2,32)33)9-14(15)18(31)30-7-5-29(6-8-30)17-11-27-16(10-28-17)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: YDAABCXERXOGDC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone (CID 46837247) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F.

What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

The InChIKey is YDAABCXERXOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-15-4-3-13(35(2,32)33)9-14(15)18(31)30-7-5-29(6-8-30)17-11-27-16(10-28-17)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3.

What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 526.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46837247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).