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

C40H47Cl2F3N6O4 — CID 129201445

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

tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate (PubChem CID 129201445) has the molecular formula C40H47Cl2F3N6O4 and a molecular weight of 803.75 g/mol. Its IUPAC name is tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate
• PubChem CID: 129201445
• Molecular Formula: C40H47Cl2F3N6O4
• Molecular Weight: 803.75 g/mol
• Exact Mass: 802.30
• IUPAC Name: tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCNC(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1
• InChI: InChI=1S/C40H47Cl2F3N6O4/c1-39(2,3)55-38(53)50-17-16-46-35(26-50)37(52)47-15-5-6-28-24-51(29-10-12-30(13-11-29)54-40(43,44)45)36-22-27(9-14-31(28)36)23-48-18-20-49(21-19-48)25-32-33(41)7-4-8-34(32)42/h4,7-14,22,24,35,46H,5-6,15-21,23,25-26H2,1-3H3,(H,47,52)
• InChIKey: VEHPUSAIORJPID-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.75
LogP ≤ 5	7.41
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 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate (CID 129201445) is tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1.

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

The InChIKey is VEHPUSAIORJPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2F3N6O4/c1-39(2,3)55-38(53)50-17-16-46-35(26-50)37(52)47-15-5-6-28-24-51(29-10-12-30(13-11-29)54-40(43,44)45)36-22-27(9-14-31(28)36)23-48-18-20-49(21-19-48)25-32-33(41)7-4-8-34(32)42/h4,7-14,22,24,35,46H,5-6,15-21,23,25-26H2,1-3H3,(H,47,52).

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

tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 803.75 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 129201445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).