1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C26H31F9N2O8 — CID 146257879

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 146257879) has the molecular formula C26H31F9N2O8 and a molecular weight of 670.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)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-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 146257879
• Molecular Formula: C26H31F9N2O8
• Molecular Weight: 670.52 g/mol
• Exact Mass: 670.19
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)OC(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/C26H31F9N2O8/c1-14(2)41-22(40)43-15(3)42-20(38)23(4,5)45-18-12-17(24(27,28)29)7-6-16(18)13-36-8-10-37(11-9-36)21(39)44-19(25(30,31)32)26(33,34)35/h6-7,12,14-15,19H,8-11,13H2,1-5H3
• InChIKey: LBZJTMHWFOLTSM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)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-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 146257879) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)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-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)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-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)OC(=O)OC(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-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is LBZJTMHWFOLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F9N2O8/c1-14(2)41-22(40)43-15(3)42-20(38)23(4,5)45-18-12-17(24(27,28)29)7-6-16(18)13-36-8-10-37(11-9-36)21(39)44-19(25(30,31)32)26(33,34)35/h6-7,12,14-15,19H,8-11,13H2,1-5H3.

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 670.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146257879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).