1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C23H28F9N3O6S — CID 156577242

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156577242) has the molecular formula C23H28F9N3O6S and a molecular weight of 645.54 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 156577242
• Molecular Formula: C23H28F9N3O6S
• Molecular Weight: 645.54 g/mol
• Exact Mass: 645.16
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C23H28F9N3O6S/c1-20(2,18(36)33-42(38,39)15-5-6-15)41-16-11-14(21(24,25)26)4-3-13(16)12-34-7-9-35(10-8-34)19(37)40-17(22(27,28)29)23(30,31)32/h3-4,11,15,17-18,33,36H,5-10,12H2,1-2H3
• InChIKey: ARRNNJHAPDZVPH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 156577242) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(O)NS(=O)(=O)C1CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is ARRNNJHAPDZVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F9N3O6S/c1-20(2,18(36)33-42(38,39)15-5-6-15)41-16-11-14(21(24,25)26)4-3-13(16)12-34-7-9-35(10-8-34)19(37)40-17(22(27,28)29)23(30,31)32/h3-4,11,15,17-18,33,36H,5-10,12H2,1-2H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 645.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-(cyclopropylsulfonylamino)-1-hydroxy-2-methylpropan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156577242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).