1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C26H33F9N2O7 — CID 156577150

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156577150) has the molecular formula C26H33F9N2O7 and a molecular weight of 656.54 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-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-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 156577150
• Molecular Formula: C26H33F9N2O7
• Molecular Weight: 656.54 g/mol
• Exact Mass: 656.21
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(OC(=O)C(C)C)OC(O)C(C)(C)Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C26H33F9N2O7/c1-14(2)19(38)41-15(3)42-21(39)23(4,5)44-18-12-17(24(27,28)29)7-6-16(18)13-36-8-10-37(11-9-36)22(40)43-20(25(30,31)32)26(33,34)35/h6-7,12,14-15,20-21,39H,8-11,13H2,1-5H3
• InChIKey: PNJRQGOWRUJBNJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-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-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 156577150) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-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-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-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-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(OC(=O)C(C)C)OC(O)C(C)(C)Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.

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

The InChIKey is PNJRQGOWRUJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F9N2O7/c1-14(2)19(38)41-15(3)42-21(39)23(4,5)44-18-12-17(24(27,28)29)7-6-16(18)13-36-8-10-37(11-9-36)22(40)43-20(25(30,31)32)26(33,34)35/h6-7,12,14-15,20-21,39H,8-11,13H2,1-5H3.

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 656.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156577150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).