4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one

C21H23FN4O2 — CID 158536939

IUPAC4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2=O)nc1
InChIInChI=1S/C21H23FN4O2/c1-15-2-7-19(23-12-15)26-11-10-24(14-20(26)27)18-8-9-25(21(18)28)13-16-3-5-17(22)6-4-16/h2-7,12,18H,8-11,13-14H2,1H3
InChIKeyXBQAHDJJFOTDJT-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.98
Rot. Bonds4

About 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one

4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one (PubChem CID 158536939) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
PubChem CID158536939
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2=O)nc1
InChIInChI=1S/C21H23FN4O2/c1-15-2-7-19(23-12-15)26-11-10-24(14-20(26)27)18-8-9-25(21(18)28)13-16-3-5-17(22)6-4-16/h2-7,12,18H,8-11,13-14H2,1H3
InChIKeyXBQAHDJJFOTDJT-UHFFFAOYSA-N
XLogP1.98
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one (CID 158536939) is 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one is Cc1ccc(N2CCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2=O)nc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?
The InChIKey is XBQAHDJJFOTDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-15-2-7-19(23-12-15)26-11-10-24(14-20(26)27)18-8-9-25(21(18)28)13-16-3-5-17(22)6-4-16/h2-7,12,18H,8-11,13-14H2,1H3.
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?
4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one has a molecular weight of 382.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one is sourced from PubChem (CID 158536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).