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

C20H22ClFN4O2 — CID 129031034

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN4O2/c21-16-3-1-14(11-17(16)22)13-26-6-5-18(20(26)28)24-7-9-25(10-8-24)19-4-2-15(27)12-23-19/h1-4,11-12,18,27H,5-10,13H2
InChIKeyKOPZTHNGXIDIMT-UHFFFAOYSA-N
MW404.87 g/mol
LogP2.50
Rot. Bonds4

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

1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 129031034) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID129031034
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN4O2/c21-16-3-1-14(11-17(16)22)13-26-6-5-18(20(26)28)24-7-9-25(10-8-24)19-4-2-15(27)12-23-19/h1-4,11-12,18,27H,5-10,13H2
InChIKeyKOPZTHNGXIDIMT-UHFFFAOYSA-N
XLogP2.50
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (CID 129031034) is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is O=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is KOPZTHNGXIDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c21-16-3-1-14(11-17(16)22)13-26-6-5-18(20(26)28)24-7-9-25(10-8-24)19-4-2-15(27)12-23-19/h1-4,11-12,18,27H,5-10,13H2.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 404.87 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129031034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).