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

C36H40F4N6O2 — CID 129201232

IUPACN-[3-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3F)ccc21)C1CNCCN1
InChIInChI=1S/C36H40F4N6O2/c37-32-5-2-1-4-26(32)20-46-22-27-17-28(46)21-45(27)19-24-6-11-34-30(16-24)31(25-7-9-29(10-8-25)48-36(38,39)40)23-44(34)15-3-12-43-35(47)33-18-41-13-14-42-33/h1-2,4-11,16,23,27-28,33,41-42H,3,12-15,17-22H2,(H,43,47)
InChIKeyXFFBYSBCDQSYKL-UHFFFAOYSA-N
MW664.75 g/mol
LogP4.87
Rot. Bonds11

About N-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129201232) has the molecular formula C36H40F4N6O2 and a molecular weight of 664.75 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID129201232
Molecular FormulaC36H40F4N6O2
Molecular Weight664.75 g/mol
Exact Mass664.31
IUPAC NameN-[3-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3F)ccc21)C1CNCCN1
InChIInChI=1S/C36H40F4N6O2/c37-32-5-2-1-4-26(32)20-46-22-27-17-28(46)21-45(27)19-24-6-11-34-30(16-24)31(25-7-9-29(10-8-25)48-36(38,39)40)23-44(34)15-3-12-43-35(47)33-18-41-13-14-42-33/h1-2,4-11,16,23,27-28,33,41-42H,3,12-15,17-22H2,(H,43,47)
InChIKeyXFFBYSBCDQSYKL-UHFFFAOYSA-N
XLogP4.87
TPSA73.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.75
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[5-[(2-fluorophenyl)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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Related Compounds

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CID 145999825
3-indol-1-yl-N-[2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethyl]propanamide
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3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 45360665

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129201232) is N-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3F)ccc21)C1CNCCN1.
What is the InChIKey of N-[3-[5-[[5-[(2-fluorophenyl)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 XFFBYSBCDQSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4N6O2/c37-32-5-2-1-4-26(32)20-46-22-27-17-28(46)21-45(27)19-24-6-11-34-30(16-24)31(25-7-9-29(10-8-25)48-36(38,39)40)23-44(34)15-3-12-43-35(47)33-18-41-13-14-42-33/h1-2,4-11,16,23,27-28,33,41-42H,3,12-15,17-22H2,(H,43,47).
What are the key properties of N-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)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 664.75 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[5-[(2-fluorophenyl)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 129201232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).