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

C37H43F3N6O2 — CID 129201045

IUPACN-[3-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESCc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C37H43F3N6O2/c1-25-5-2-3-6-28(25)21-46-23-29-18-30(46)22-45(29)20-26-7-12-35-32(17-26)33(27-8-10-31(11-9-27)48-37(38,39)40)24-44(35)16-4-13-43-36(47)34-19-41-14-15-42-34/h2-3,5-12,17,24,29-30,34,41-42H,4,13-16,18-23H2,1H3,(H,43,47)
InChIKeyFTPXPSUKUSGODJ-UHFFFAOYSA-N
MW660.79 g/mol
LogP5.04
Rot. Bonds11

About N-[3-[5-[[5-[(2-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129201045) has the molecular formula C37H43F3N6O2 and a molecular weight of 660.79 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID129201045
Molecular FormulaC37H43F3N6O2
Molecular Weight660.79 g/mol
Exact Mass660.34
IUPAC NameN-[3-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESCc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C37H43F3N6O2/c1-25-5-2-3-6-28(25)21-46-23-29-18-30(46)22-45(29)20-26-7-12-35-32(17-26)33(27-8-10-31(11-9-27)48-37(38,39)40)24-44(35)16-4-13-43-36(47)34-19-41-14-15-42-34/h2-3,5-12,17,24,29-30,34,41-42H,4,13-16,18-23H2,1H3,(H,43,47)
InChIKeyFTPXPSUKUSGODJ-UHFFFAOYSA-N
XLogP5.04
TPSA73.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 55.04
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-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129201045) is N-[3-[5-[[5-[(2-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1.
What is the InChIKey of N-[3-[5-[[5-[(2-methylphenyl)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 FTPXPSUKUSGODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N6O2/c1-25-5-2-3-6-28(25)21-46-23-29-18-30(46)22-45(29)20-26-7-12-35-32(17-26)33(27-8-10-31(11-9-27)48-37(38,39)40)24-44(35)16-4-13-43-36(47)34-19-41-14-15-42-34/h2-3,5-12,17,24,29-30,34,41-42H,4,13-16,18-23H2,1H3,(H,43,47).
What are the key properties of N-[3-[5-[[5-[(2-methylphenyl)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-methylphenyl)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 660.79 g/mol, XLogP of 5.04, 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-methylphenyl)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 129201045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).