N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

C38H39F3N8O2 — CID 129200820

IUPACN-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESN#Cc1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C38H39F3N8O2/c39-38(40,41)51-31-8-6-26(7-9-31)34-24-47(14-2-11-46-37(50)35-19-44-12-13-45-35)36-10-5-25(15-32(34)36)20-48-21-30-16-29(48)22-49(30)23-33-27(17-42)3-1-4-28(33)18-43/h1,3-10,15,24,29-30,35,44-45H,2,11-14,16,19-23H2,(H,46,50)
InChIKeyWELYNEHPODFTTE-UHFFFAOYSA-N
MW696.78 g/mol
LogP4.48
Rot. Bonds11

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

N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129200820) has the molecular formula C38H39F3N8O2 and a molecular weight of 696.78 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID129200820
Molecular FormulaC38H39F3N8O2
Molecular Weight696.78 g/mol
Exact Mass696.31
IUPAC NameN-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESN#Cc1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C38H39F3N8O2/c39-38(40,41)51-31-8-6-26(7-9-31)34-24-47(14-2-11-46-37(50)35-19-44-12-13-45-35)36-10-5-25(15-32(34)36)20-48-21-30-16-29(48)22-49(30)23-33-27(17-42)3-1-4-28(33)18-43/h1,3-10,15,24,29-30,35,44-45H,2,11-14,16,19-23H2,(H,46,50)
InChIKeyWELYNEHPODFTTE-UHFFFAOYSA-N
XLogP4.48
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.78
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The IUPAC name of N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129200820) is N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The canonical SMILES for N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is N#Cc1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1.
What is the InChIKey of N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The InChIKey is WELYNEHPODFTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8O2/c39-38(40,41)51-31-8-6-26(7-9-31)34-24-47(14-2-11-46-37(50)35-19-44-12-13-45-35)36-10-5-25(15-32(34)36)20-48-21-30-16-29(48)22-49(30)23-33-27(17-42)3-1-4-28(33)18-43/h1,3-10,15,24,29-30,35,44-45H,2,11-14,16,19-23H2,(H,46,50).
What are the key properties of N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 696.78 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129200820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).