N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C21H28FN3O4 — CID 24790501

IUPACN-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIInChI=1S/C21H28FN3O4/c22-17-5-7-18(8-6-17)29-14-10-23-21(28)16-4-9-20(27)25(15-16)13-2-12-24-11-1-3-19(24)26/h5-8,16H,1-4,9-15H2,(H,23,28)
InChIKeyQLZRNAZDYCLMRJ-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.57
Rot. Bonds9

About N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 24790501) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID24790501
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIInChI=1S/C21H28FN3O4/c22-17-5-7-18(8-6-17)29-14-10-23-21(28)16-4-9-20(27)25(15-16)13-2-12-24-11-1-3-19(24)26/h5-8,16H,1-4,9-15H2,(H,23,28)
InChIKeyQLZRNAZDYCLMRJ-UHFFFAOYSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (CID 24790501) is N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is QLZRNAZDYCLMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c22-17-5-7-18(8-6-17)29-14-10-23-21(28)16-4-9-20(27)25(15-16)13-2-12-24-11-1-3-19(24)26/h5-8,16H,1-4,9-15H2,(H,23,28).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 24790501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).