4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate

C55H57Cl2F3N6O6 — CID 129185788

About 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 129185788) has the molecular formula C55H57Cl2F3N6O6 and a molecular weight of 1026.00 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate
• PubChem CID: 129185788
• Molecular Formula: C55H57Cl2F3N6O6
• Molecular Weight: 1026.00 g/mol
• Exact Mass: 1024.37
• IUPAC Name: 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1
• InChI: InChI=1S/C55H57Cl2F3N6O6/c1-54(2,3)72-52(68)64-28-29-65(53(69)70-35-46-43-13-6-4-11-41(43)42-12-5-7-14-44(42)46)50(34-64)51(67)61-23-9-10-37-32-66(38-18-20-39(21-19-38)71-55(58,59)60)49-30-36(17-22-40(37)49)31-62-24-26-63(27-25-62)33-45-47(56)15-8-16-48(45)57/h4-8,11-22,30,32,46,50H,9-10,23-29,31,33-35H2,1-3H3,(H,61,67)
• InChIKey: KXFZRNBTRCLRKI-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.00
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate (CID 129185788) is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1.

What is the InChIKey of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate?

The InChIKey is KXFZRNBTRCLRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57Cl2F3N6O6/c1-54(2,3)72-52(68)64-28-29-65(53(69)70-35-46-43-13-6-4-11-41(43)42-12-5-7-14-44(42)46)50(34-64)51(67)61-23-9-10-37-32-66(38-18-20-39(21-19-38)71-55(58,59)60)49-30-36(17-22-40(37)49)31-62-24-26-63(27-25-62)33-45-47(56)15-8-16-48(45)57/h4-8,11-22,30,32,46,50H,9-10,23-29,31,33-35H2,1-3H3,(H,61,67).

What are the key properties of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate?

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 1026.00 g/mol, XLogP of 11.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 129185788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).