1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one

C25H28FN3O2 — CID 54729094

IUPAC1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C25H28FN3O2/c1-3-29-18(2)17-22(30)23(25(29)31)24(19-7-5-4-6-8-19)28-15-13-27(14-16-28)21-11-9-20(26)10-12-21/h4-12,17,24,30H,3,13-16H2,1-2H3
InChIKeyZNUPVPXZFVJZME-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.93
Rot. Bonds5

About 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one

1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54729094) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54729094
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C25H28FN3O2/c1-3-29-18(2)17-22(30)23(25(29)31)24(19-7-5-4-6-8-19)28-15-13-27(14-16-28)21-11-9-20(26)10-12-21/h4-12,17,24,30H,3,13-16H2,1-2H3
InChIKeyZNUPVPXZFVJZME-UHFFFAOYSA-N
XLogP3.93
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one (CID 54729094) is 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is ZNUPVPXZFVJZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-3-29-18(2)17-22(30)23(25(29)31)24(19-7-5-4-6-8-19)28-15-13-27(14-16-28)21-11-9-20(26)10-12-21/h4-12,17,24,30H,3,13-16H2,1-2H3.
What are the key properties of 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one?
1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 421.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54729094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).