N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide

C27H30FN3O2 — CID 42276922

IUPACN-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2CCC(NCCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H30FN3O2/c28-22-6-4-5-21(19-22)13-16-29-23-14-17-31(18-15-23)25-11-9-24(10-12-25)30-27(32)20-33-26-7-2-1-3-8-26/h1-12,19,23,29H,13-18,20H2,(H,30,32)
InChIKeyCTCZIWZISOIHKU-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.64
Rot. Bonds9

About N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 42276922) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide
PubChem CID42276922
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC NameN-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2CCC(NCCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H30FN3O2/c28-22-6-4-5-21(19-22)13-16-29-23-14-17-31(18-15-23)25-11-9-24(10-12-25)30-27(32)20-33-26-7-2-1-3-8-26/h1-12,19,23,29H,13-18,20H2,(H,30,32)
InChIKeyCTCZIWZISOIHKU-UHFFFAOYSA-N
XLogP4.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide?
The IUPAC name of N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide (CID 42276922) is N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCc3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide?
The InChIKey is CTCZIWZISOIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-22-6-4-5-21(19-22)13-16-29-23-14-17-31(18-15-23)25-11-9-24(10-12-25)30-27(32)20-33-26-7-2-1-3-8-26/h1-12,19,23,29H,13-18,20H2,(H,30,32).
What are the key properties of N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide?
N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 447.55 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(3-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 42276922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).