2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate

C41H49Cl2F3N6O4 — CID 129200572

About 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate

2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate (PubChem CID 129200572) has the molecular formula C41H49Cl2F3N6O4 and a molecular weight of 817.78 g/mol. Its IUPAC name is 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 129200572
• Molecular Formula: C41H49Cl2F3N6O4
• Molecular Weight: 817.78 g/mol
• Exact Mass: 816.31
• IUPAC Name: 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)COC(=O)N1CCC(N)(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1
• InChI: InChI=1S/C41H49Cl2F3N6O4/c1-28(2)27-55-39(54)51-17-14-40(47,15-18-51)38(53)48-16-4-5-30-25-52(31-9-11-32(12-10-31)56-41(44,45)46)37-23-29(8-13-33(30)37)24-49-19-21-50(22-20-49)26-34-35(42)6-3-7-36(34)43/h3,6-13,23,25,28H,4-5,14-22,24,26-27,47H2,1-2H3,(H,48,53)
• InChIKey: AOUDYXKBHYTLFB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.78
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate (CID 129200572) is 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(N)(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1.

What is the InChIKey of 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is AOUDYXKBHYTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl2F3N6O4/c1-28(2)27-55-39(54)51-17-14-40(47,15-18-51)38(53)48-16-4-5-30-25-52(31-9-11-32(12-10-31)56-41(44,45)46)37-23-29(8-13-33(30)37)24-49-19-21-50(22-20-49)26-34-35(42)6-3-7-36(34)43/h3,6-13,23,25,28H,4-5,14-22,24,26-27,47H2,1-2H3,(H,48,53).

What are the key properties of 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate?

2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 817.78 g/mol, XLogP of 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 129200572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).