(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one

C20H24FN3O — CID 125163435

IUPAC(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESCc1ccc(F)cc1CN1C(=O)CC[C@H]1CCNCc1cccnc1
InChIInChI=1S/C20H24FN3O/c1-15-4-5-18(21)11-17(15)14-24-19(6-7-20(24)25)8-10-23-13-16-3-2-9-22-12-16/h2-5,9,11-12,19,23H,6-8,10,13-14H2,1H3/t19-/m0/s1
InChIKeySTZWUTNUTYWAID-IBGZPJMESA-N
MW341.43 g/mol
LogP3.20
Rot. Bonds7

About (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one

(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one (PubChem CID 125163435) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
PubChem CID125163435
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESCc1ccc(F)cc1CN1C(=O)CC[C@H]1CCNCc1cccnc1
InChIInChI=1S/C20H24FN3O/c1-15-4-5-18(21)11-17(15)14-24-19(6-7-20(24)25)8-10-23-13-16-3-2-9-22-12-16/h2-5,9,11-12,19,23H,6-8,10,13-14H2,1H3/t19-/m0/s1
InChIKeySTZWUTNUTYWAID-IBGZPJMESA-N
XLogP3.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118754202
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 42235949
1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
CID 45252200
(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42239593
(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880
(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 42247085
ethyl 5-[[2-oxo-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 45175261
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-2-one
CID 42330575
(5R)-1-[(3-fluorophenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42377292
1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45180876
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 45250614
1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45195483

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one (CID 125163435) is (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one is Cc1ccc(F)cc1CN1C(=O)CC[C@H]1CCNCc1cccnc1.
What is the InChIKey of (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is STZWUTNUTYWAID-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24FN3O/c1-15-4-5-18(21)11-17(15)14-24-19(6-7-20(24)25)8-10-23-13-16-3-2-9-22-12-16/h2-5,9,11-12,19,23H,6-8,10,13-14H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 341.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 125163435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).