1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

C21H25FN4O2 — CID 129031023

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(N3CCN(c4ccc(O)cn4)CC3)C2=O)cc1F
InChIInChI=1S/C21H25FN4O2/c1-15-2-3-16(12-18(15)22)14-26-7-6-19(21(26)28)24-8-10-25(11-9-24)20-5-4-17(27)13-23-20/h2-5,12-13,19,27H,6-11,14H2,1H3
InChIKeyKCLIXSAKQJUTKO-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.16
Rot. Bonds4

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 129031023) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID129031023
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(N3CCN(c4ccc(O)cn4)CC3)C2=O)cc1F
InChIInChI=1S/C21H25FN4O2/c1-15-2-3-16(12-18(15)22)14-26-7-6-19(21(26)28)24-8-10-25(11-9-24)20-5-4-17(27)13-23-20/h2-5,12-13,19,27H,6-11,14H2,1H3
InChIKeyKCLIXSAKQJUTKO-UHFFFAOYSA-N
XLogP2.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (CID 129031023) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is Cc1ccc(CN2CCC(N3CCN(c4ccc(O)cn4)CC3)C2=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is KCLIXSAKQJUTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-15-2-3-16(12-18(15)22)14-26-7-6-19(21(26)28)24-8-10-25(11-9-24)20-5-4-17(27)13-23-20/h2-5,12-13,19,27H,6-11,14H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 384.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129031023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).