tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

C45H64F6N4O10 — CID 161491360

About tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 161491360) has the molecular formula C45H64F6N4O10 and a molecular weight of 935.01 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
• PubChem CID: 161491360
• Molecular Formula: C45H64F6N4O10
• Molecular Weight: 935.01 g/mol
• Exact Mass: 934.45
• IUPAC Name: tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cc(OCC(C)(C)C(=O)O)cc(C(F)(F)F)c2)CC1.COC(=O)C(C)(C)COc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H33F3N2O5.C22H31F3N2O5/c1-21(2,3)33-20(30)28-9-7-27(8-10-28)14-16-11-17(23(24,25)26)13-18(12-16)32-15-22(4,5)19(29)31-6;1-20(2,3)32-19(30)27-8-6-26(7-9-27)13-15-10-16(22(23,24)25)12-17(11-15)31-14-21(4,5)18(28)29/h11-13H,7-10,14-15H2,1-6H3;10-12H,6-9,13-14H2,1-5H3,(H,28,29)
• InChIKey: WFQNIVQXBCWSAZ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 147.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.01
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

The IUPAC name of tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (CID 161491360) is tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

What is the SMILES notation for tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

The canonical SMILES for tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is CC(C)(C)OC(=O)N1CCN(Cc2cc(OCC(C)(C)C(=O)O)cc(C(F)(F)F)c2)CC1.COC(=O)C(C)(C)COc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

The InChIKey is WFQNIVQXBCWSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O5.C22H31F3N2O5/c1-21(2,3)33-20(30)28-9-7-27(8-10-28)14-16-11-17(23(24,25)26)13-18(12-16)32-15-22(4,5)19(29)31-6;1-20(2,3)32-19(30)27-8-6-26(7-9-27)13-15-10-16(22(23,24)25)12-17(11-15)31-14-21(4,5)18(28)29/h11-13H,7-10,14-15H2,1-6H3;10-12H,6-9,13-14H2,1-5H3,(H,28,29).

What are the key properties of tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 935.01 g/mol, XLogP of 8.58, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 161491360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).