(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one

C22H28FN3O2 — CID 25364988

IUPAC(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1CCCc1ccncc1
InChIInChI=1S/C22H28FN3O2/c23-19-3-6-21(7-4-19)28-17-15-25-14-11-20-5-8-22(27)26(20)16-1-2-18-9-12-24-13-10-18/h3-4,6-7,9-10,12-13,20,25H,1-2,5,8,11,14-17H2/t20-/m0/s1
InChIKeyKLSQSLQATFMMHW-FQEVSTJZSA-N
MW385.48 g/mol
LogP3.20
Rot. Bonds11

About (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one

(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one (PubChem CID 25364988) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
PubChem CID25364988
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1CCCc1ccncc1
InChIInChI=1S/C22H28FN3O2/c23-19-3-6-21(7-4-19)28-17-15-25-14-11-20-5-8-22(27)26(20)16-1-2-18-9-12-24-13-10-18/h3-4,6-7,9-10,12-13,20,25H,1-2,5,8,11,14-17H2/t20-/m0/s1
InChIKeyKLSQSLQATFMMHW-FQEVSTJZSA-N
XLogP3.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.20
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 (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one (CID 25364988) is (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one is O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1CCCc1ccncc1.
What is the InChIKey of (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
The InChIKey is KLSQSLQATFMMHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28FN3O2/c23-19-3-6-21(7-4-19)28-17-15-25-14-11-20-5-8-22(27)26(20)16-1-2-18-9-12-24-13-10-18/h3-4,6-7,9-10,12-13,20,25H,1-2,5,8,11,14-17H2/t20-/m0/s1.
What are the key properties of (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one has a molecular weight of 385.48 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 25364988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).