4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C39H41F9N6O2 — CID 129201226

IUPAC4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(C(F)(F)F)cccc4C(F)(F)F)ccc32)CCNCC1
InChIInChI=1S/C39H41F9N6O2/c40-37(41,42)32-3-1-4-33(38(43,44)45)31(32)23-54-21-26-18-27(54)20-53(26)19-24-5-10-34-29(17-24)30(25-6-8-28(9-7-25)56-39(46,47)48)22-52(34)16-2-13-51-35(55)36(49)11-14-50-15-12-36/h1,3-10,17,22,26-27,50H,2,11-16,18-21,23,49H2,(H,51,55)
InChIKeyUIQZIAUYXRKVHK-UHFFFAOYSA-N
MW796.78 g/mol
LogP7.29
Rot. Bonds11

About 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129201226) has the molecular formula C39H41F9N6O2 and a molecular weight of 796.78 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129201226
Molecular FormulaC39H41F9N6O2
Molecular Weight796.78 g/mol
Exact Mass796.31
IUPAC Name4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(C(F)(F)F)cccc4C(F)(F)F)ccc32)CCNCC1
InChIInChI=1S/C39H41F9N6O2/c40-37(41,42)32-3-1-4-33(38(43,44)45)31(32)23-54-21-26-18-27(54)20-53(26)19-24-5-10-34-29(17-24)30(25-6-8-28(9-7-25)56-39(46,47)48)22-52(34)16-2-13-51-35(55)36(49)11-14-50-15-12-36/h1,3-10,17,22,26-27,50H,2,11-16,18-21,23,49H2,(H,51,55)
InChIKeyUIQZIAUYXRKVHK-UHFFFAOYSA-N
XLogP7.29
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129201226) is 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(C(F)(F)F)cccc4C(F)(F)F)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is UIQZIAUYXRKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F9N6O2/c40-37(41,42)32-3-1-4-33(38(43,44)45)31(32)23-54-21-26-18-27(54)20-53(26)19-24-5-10-34-29(17-24)30(25-6-8-28(9-7-25)56-39(46,47)48)22-52(34)16-2-13-51-35(55)36(49)11-14-50-15-12-36/h1,3-10,17,22,26-27,50H,2,11-16,18-21,23,49H2,(H,51,55).
What are the key properties of 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 796.78 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129201226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).