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

C27H32FN3O4 — CID 54692561

IUPAC3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(OC)c(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C27H32FN3O4/c1-5-31-18(2)16-22(32)25(27(31)33)26(19-6-11-23(34-3)24(17-19)35-4)30-14-12-29(13-15-30)21-9-7-20(28)8-10-21/h6-11,16-17,26,32H,5,12-15H2,1-4H3
InChIKeyLEHVKWHJPHITSX-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.95
Rot. Bonds7

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

3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54692561) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
PubChem CID54692561
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(OC)c(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C27H32FN3O4/c1-5-31-18(2)16-22(32)25(27(31)33)26(19-6-11-23(34-3)24(17-19)35-4)30-14-12-29(13-15-30)21-9-7-20(28)8-10-21/h6-11,16-17,26,32H,5,12-15H2,1-4H3
InChIKeyLEHVKWHJPHITSX-UHFFFAOYSA-N
XLogP3.95
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (CID 54692561) is 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2ccc(OC)c(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is LEHVKWHJPHITSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-5-31-18(2)16-22(32)25(27(31)33)26(19-6-11-23(34-3)24(17-19)35-4)30-14-12-29(13-15-30)21-9-7-20(28)8-10-21/h6-11,16-17,26,32H,5,12-15H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 481.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54692561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).