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

C42H50Cl2F3N5O4 — CID 122471416

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

tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 122471416) has the molecular formula C42H50Cl2F3N5O4 and a molecular weight of 816.79 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 122471416
• Molecular Formula: C42H50Cl2F3N5O4
• Molecular Weight: 816.79 g/mol
• Exact Mass: 815.32
• IUPAC Name: tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CC1
• InChI: InChI=1S/C42H50Cl2F3N5O4/c1-40(2,3)56-39(54)51-19-15-41(4,16-20-51)38(53)48-17-6-18-52-28-33(30-10-12-31(13-11-30)55-42(45,46)47)32-25-29(9-14-37(32)52)26-49-21-23-50(24-22-49)27-34-35(43)7-5-8-36(34)44/h5,7-14,25,28H,6,15-24,26-27H2,1-4H3,(H,48,53)
• InChIKey: FSZNBWINRMUFPJ-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.79
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate (CID 122471416) is tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(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-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate?

The InChIKey is FSZNBWINRMUFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl2F3N5O4/c1-40(2,3)56-39(54)51-19-15-41(4,16-20-51)38(53)48-17-6-18-52-28-33(30-10-12-31(13-11-30)55-42(45,46)47)32-25-29(9-14-37(32)52)26-49-21-23-50(24-22-49)27-34-35(43)7-5-8-36(34)44/h5,7-14,25,28H,6,15-24,26-27H2,1-4H3,(H,48,53).

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

tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 816.79 g/mol, XLogP of 9.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 122471416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).