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

C37H40F3N7O2 — CID 129200822

IUPACN-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESN#Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C37H40F3N7O2/c38-37(39,40)49-31-9-7-26(8-10-31)33-24-45(15-3-12-44-36(48)34-19-42-13-14-43-34)35-11-6-25(16-32(33)35)20-46-22-30-17-29(46)23-47(30)21-28-5-2-1-4-27(28)18-41/h1-2,4-11,16,24,29-30,34,42-43H,3,12-15,17,19-23H2,(H,44,48)
InChIKeyCQUWTAXACKWTFA-UHFFFAOYSA-N
MW671.77 g/mol
LogP4.60
Rot. Bonds11

About N-[3-[5-[[5-[(2-cyanophenyl)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-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129200822) has the molecular formula C37H40F3N7O2 and a molecular weight of 671.77 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2-cyanophenyl)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-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID129200822
Molecular FormulaC37H40F3N7O2
Molecular Weight671.77 g/mol
Exact Mass671.32
IUPAC NameN-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESN#Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C37H40F3N7O2/c38-37(39,40)49-31-9-7-26(8-10-31)33-24-45(15-3-12-44-36(48)34-19-42-13-14-43-34)35-11-6-25(16-32(33)35)20-46-22-30-17-29(46)23-47(30)21-28-5-2-1-4-27(28)18-41/h1-2,4-11,16,24,29-30,34,42-43H,3,12-15,17,19-23H2,(H,44,48)
InChIKeyCQUWTAXACKWTFA-UHFFFAOYSA-N
XLogP4.60
TPSA97.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.77
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[5-[(2-cyanophenyl)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-cyanophenyl)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-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129200822) is N-[3-[5-[[5-[(2-cyanophenyl)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-cyanophenyl)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-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is N#Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1.
What is the InChIKey of N-[3-[5-[[5-[(2-cyanophenyl)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 CQUWTAXACKWTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N7O2/c38-37(39,40)49-31-9-7-26(8-10-31)33-24-45(15-3-12-44-36(48)34-19-42-13-14-43-34)35-11-6-25(16-32(33)35)20-46-22-30-17-29(46)23-47(30)21-28-5-2-1-4-27(28)18-41/h1-2,4-11,16,24,29-30,34,42-43H,3,12-15,17,19-23H2,(H,44,48).
What are the key properties of N-[3-[5-[[5-[(2-cyanophenyl)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-cyanophenyl)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 671.77 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[5-[(2-cyanophenyl)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 129200822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).