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

C42H51Cl2F3N6O4 — CID 123339201

About tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(methylamino)piperidine-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-(methylamino)piperidine-1-carboxylate (PubChem CID 123339201) has the molecular formula C42H51Cl2F3N6O4 and a molecular weight of 831.81 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-(methylamino)piperidine-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-(methylamino)piperidine-1-carboxylate
• PubChem CID: 123339201
• Molecular Formula: C42H51Cl2F3N6O4
• Molecular Weight: 831.81 g/mol
• Exact Mass: 830.33
• 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-(methylamino)piperidine-1-carboxylate
• SMILES: CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C42H51Cl2F3N6O4/c1-40(2,3)57-39(55)52-19-15-41(48-4,16-20-52)38(54)49-17-6-18-53-28-33(30-10-12-31(13-11-30)56-42(45,46)47)32-25-29(9-14-37(32)53)26-50-21-23-51(24-22-50)27-34-35(43)7-5-8-36(34)44/h5,7-14,25,28,48H,6,15-24,26-27H2,1-4H3,(H,49,54)
• InChIKey: DLRFBBWBQPPOCN-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.81
LogP ≤ 5	8.33
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-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(methylamino)piperidine-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-(methylamino)piperidine-1-carboxylate (CID 123339201) is tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(methylamino)piperidine-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-(methylamino)piperidine-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-(methylamino)piperidine-1-carboxylate is CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCN(C(=O)OC(C)(C)C)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-(methylamino)piperidine-1-carboxylate?

The InChIKey is DLRFBBWBQPPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51Cl2F3N6O4/c1-40(2,3)57-39(55)52-19-15-41(48-4,16-20-52)38(54)49-17-6-18-53-28-33(30-10-12-31(13-11-30)56-42(45,46)47)32-25-29(9-14-37(32)53)26-50-21-23-51(24-22-50)27-34-35(43)7-5-8-36(34)44/h5,7-14,25,28,48H,6,15-24,26-27H2,1-4H3,(H,49,54).

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-(methylamino)piperidine-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-(methylamino)piperidine-1-carboxylate has a molecular weight of 831.81 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(methylamino)piperidine-1-carboxylate is sourced from PubChem (CID 123339201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).