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

About N-[3-[5-[[5-[(2-chlorophenyl)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-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129201231) has the molecular formula C36H40ClF3N6O2 and a molecular weight of 681.20 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2-chlorophenyl)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 Name	N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID	129201231
Molecular Formula	C36H40ClF3N6O2
Molecular Weight	681.20 g/mol
Exact Mass	680.29
IUPAC Name	N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILES	O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3Cl)ccc21)C1CNCCN1
InChI	InChI=1S/C36H40ClF3N6O2/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)
InChIKey	OQBKXVYUDNBIHE-UHFFFAOYSA-N
XLogP	5.39
TPSA	73.80 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[(2-chlorophenyl)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-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129201231) is N-[3-[5-[[5-[(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(CN3CC4CC3CN4Cc3ccccc3Cl)ccc21)C1CNCCN1.

What is the InChIKey of N-[3-[5-[[5-[(2-chlorophenyl)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 OQBKXVYUDNBIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N6O2/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-chlorophenyl)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-chlorophenyl)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 681.20 g/mol, XLogP of 5.39, 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-chlorophenyl)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 129201231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).