tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate

C41H49Cl2F3N6O4 — CID 118541063

About tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate (PubChem CID 118541063) has the molecular formula C41H49Cl2F3N6O4 and a molecular weight of 817.78 g/mol. Its IUPAC name is tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 118541063
• Molecular Formula: C41H49Cl2F3N6O4
• Molecular Weight: 817.78 g/mol
• Exact Mass: 816.31
• IUPAC Name: tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CC1
• InChI: InChI=1S/C41H49Cl2F3N6O4/c1-39(2,3)56-38(54)51-18-14-40(47,15-19-51)37(53)48-16-5-17-52-27-32(29-9-11-30(12-10-29)55-41(44,45)46)31-24-28(8-13-36(31)52)25-49-20-22-50(23-21-49)26-33-34(42)6-4-7-35(33)43/h4,6-13,24,27H,5,14-23,25-26,47H2,1-3H3,(H,48,53)
• InChIKey: XCTZFJUJASYRGQ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.78
LogP ≤ 5	8.07
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 tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate (CID 118541063) is tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CC1.

What is the InChIKey of tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is XCTZFJUJASYRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl2F3N6O4/c1-39(2,3)56-38(54)51-18-14-40(47,15-19-51)37(53)48-16-5-17-52-27-32(29-9-11-30(12-10-29)55-41(44,45)46)31-24-28(8-13-36(31)52)25-49-20-22-50(23-21-49)26-33-34(42)6-4-7-35(33)43/h4,6-13,24,27H,5,14-23,25-26,47H2,1-3H3,(H,48,53).

What are the key properties of tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?

tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 817.78 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118541063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).