3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane

C21H30F2N2O — CID 72994070

IUPAC3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1cc(F)cc(CN2CC3C(COCCCN4CCCCC4)C3C2)c1
InChIInChI=1S/C21H30F2N2O/c22-17-9-16(10-18(23)11-17)12-25-13-19-20(14-25)21(19)15-26-8-4-7-24-5-2-1-3-6-24/h9-11,19-21H,1-8,12-15H2
InChIKeyCPVQVFNPCJDCCO-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.54
Rot. Bonds8

About 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane

3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 72994070) has the molecular formula C21H30F2N2O and a molecular weight of 364.48 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID72994070
Molecular FormulaC21H30F2N2O
Molecular Weight364.48 g/mol
Exact Mass364.23
IUPAC Name3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1cc(F)cc(CN2CC3C(COCCCN4CCCCC4)C3C2)c1
InChIInChI=1S/C21H30F2N2O/c22-17-9-16(10-18(23)11-17)12-25-13-19-20(14-25)21(19)15-26-8-4-7-24-5-2-1-3-6-24/h9-11,19-21H,1-8,12-15H2
InChIKeyCPVQVFNPCJDCCO-UHFFFAOYSA-N
XLogP3.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 72994070) is 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane is Fc1cc(F)cc(CN2CC3C(COCCCN4CCCCC4)C3C2)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is CPVQVFNPCJDCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O/c22-17-9-16(10-18(23)11-17)12-25-13-19-20(14-25)21(19)15-26-8-4-7-24-5-2-1-3-6-24/h9-11,19-21H,1-8,12-15H2.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 364.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 72994070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).