N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine

C27H31F2N3O — CID 121412979

IUPACN-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine
SMILESFc1ccc(CC(NCC2CCN(CCOc3ccccc3F)CC2)c2ccccn2)cc1
InChIInChI=1S/C27H31F2N3O/c28-23-10-8-21(9-11-23)19-26(25-6-3-4-14-30-25)31-20-22-12-15-32(16-13-22)17-18-33-27-7-2-1-5-24(27)29/h1-11,14,22,26,31H,12-13,15-20H2
InChIKeyBUKAAVFOXUDUKR-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.02
Rot. Bonds10

About N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine

N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine (PubChem CID 121412979) has the molecular formula C27H31F2N3O and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine
PubChem CID121412979
Molecular FormulaC27H31F2N3O
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC NameN-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine
SMILESFc1ccc(CC(NCC2CCN(CCOc3ccccc3F)CC2)c2ccccn2)cc1
InChIInChI=1S/C27H31F2N3O/c28-23-10-8-21(9-11-23)19-26(25-6-3-4-14-30-25)31-20-22-12-15-32(16-13-22)17-18-33-27-7-2-1-5-24(27)29/h1-11,14,22,26,31H,12-13,15-20H2
InChIKeyBUKAAVFOXUDUKR-UHFFFAOYSA-N
XLogP5.02
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine?
The IUPAC name of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine (CID 121412979) is N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine.
What is the SMILES notation for N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine?
The canonical SMILES for N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine is Fc1ccc(CC(NCC2CCN(CCOc3ccccc3F)CC2)c2ccccn2)cc1.
What is the InChIKey of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine?
The InChIKey is BUKAAVFOXUDUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O/c28-23-10-8-21(9-11-23)19-26(25-6-3-4-14-30-25)31-20-22-12-15-32(16-13-22)17-18-33-27-7-2-1-5-24(27)29/h1-11,14,22,26,31H,12-13,15-20H2.
What are the key properties of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine?
N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine has a molecular weight of 451.56 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)-1-pyridin-2-ylethanamine is sourced from PubChem (CID 121412979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).