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

C37H40F6N6O3 — CID 129200989

IUPACN-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3OC(F)(F)F)ccc21)C1CNCCN1
InChIInChI=1S/C37H40F6N6O3/c38-36(39,40)51-29-9-7-25(8-10-29)31-23-47(15-3-12-46-35(50)32-18-44-13-14-45-32)33-11-6-24(16-30(31)33)19-48-21-28-17-27(48)22-49(28)20-26-4-1-2-5-34(26)52-37(41,42)43/h1-2,4-11,16,23,27-28,32,44-45H,3,12-15,17-22H2,(H,46,50)
InChIKeyGKTPGXGAVQJADM-UHFFFAOYSA-N
MW730.75 g/mol
LogP5.63
Rot. Bonds12

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

N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129200989) has the molecular formula C37H40F6N6O3 and a molecular weight of 730.75 g/mol. Its IUPAC name is N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID129200989
Molecular FormulaC37H40F6N6O3
Molecular Weight730.75 g/mol
Exact Mass730.31
IUPAC NameN-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3OC(F)(F)F)ccc21)C1CNCCN1
InChIInChI=1S/C37H40F6N6O3/c38-36(39,40)51-29-9-7-25(8-10-29)31-23-47(15-3-12-46-35(50)32-18-44-13-14-45-32)33-11-6-24(16-30(31)33)19-48-21-28-17-27(48)22-49(28)20-26-4-1-2-5-34(26)52-37(41,42)43/h1-2,4-11,16,23,27-28,32,44-45H,3,12-15,17-22H2,(H,46,50)
InChIKeyGKTPGXGAVQJADM-UHFFFAOYSA-N
XLogP5.63
TPSA83.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.75
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129200989) is N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3OC(F)(F)F)ccc21)C1CNCCN1.
What is the InChIKey of N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The InChIKey is GKTPGXGAVQJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N6O3/c38-36(39,40)51-29-9-7-25(8-10-29)31-23-47(15-3-12-46-35(50)32-18-44-13-14-45-32)33-11-6-24(16-30(31)33)19-48-21-28-17-27(48)22-49(28)20-26-4-1-2-5-34(26)52-37(41,42)43/h1-2,4-11,16,23,27-28,32,44-45H,3,12-15,17-22H2,(H,46,50).
What are the key properties of N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide?
N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 730.75 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129200989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).