tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate

C42H49Cl2F3N6O4 — CID 129185938

IUPACtert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CC1
InChIInChI=1S/C42H49Cl2F3N6O4/c1-40(2,3)57-39(55)50-18-14-41(48,15-19-50)38(54)49-16-5-17-51-25-33(28-9-11-31(12-10-28)56-42(45,46)47)32-20-27(8-13-37(32)51)22-52-23-30-21-29(52)24-53(30)26-34-35(43)6-4-7-36(34)44/h4,6-13,20,25,29-30H,5,14-19,21-24,26,48H2,1-3H3,(H,49,54)
InChIKeyDTILGPRDHCPJLD-UHFFFAOYSA-N
MW829.79 g/mol
LogP8.21
Rot. Bonds11

About tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate (PubChem CID 129185938) has the molecular formula C42H49Cl2F3N6O4 and a molecular weight of 829.79 g/mol. Its IUPAC name is tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
PubChem CID129185938
Molecular FormulaC42H49Cl2F3N6O4
Molecular Weight829.79 g/mol
Exact Mass828.31
IUPAC Nametert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CC1
InChIInChI=1S/C42H49Cl2F3N6O4/c1-40(2,3)57-39(55)50-18-14-41(48,15-19-50)38(54)49-16-5-17-51-25-33(28-9-11-31(12-10-28)56-42(45,46)47)32-20-27(8-13-37(32)51)22-52-23-30-21-29(52)24-53(30)26-34-35(43)6-4-7-36(34)44/h4,6-13,20,25,29-30H,5,14-19,21-24,26,48H2,1-3H3,(H,49,54)
InChIKeyDTILGPRDHCPJLD-UHFFFAOYSA-N
XLogP8.21
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.79
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate (CID 129185938) is tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-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-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-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(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CC1.
What is the InChIKey of tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is DTILGPRDHCPJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl2F3N6O4/c1-40(2,3)57-39(55)50-18-14-41(48,15-19-50)38(54)49-16-5-17-51-25-33(28-9-11-31(12-10-28)56-42(45,46)47)32-20-27(8-13-37(32)51)22-52-23-30-21-29(52)24-53(30)26-34-35(43)6-4-7-36(34)44/h4,6-13,20,25,29-30H,5,14-19,21-24,26,48H2,1-3H3,(H,49,54).
What are the key properties of tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 829.79 g/mol, XLogP of 8.21, 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-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 129185938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).