3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

C29H30FN3O3 — CID 54692755

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
SMILESCc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H30FN3O3/c1-20-5-7-22(8-6-20)28(32-15-13-31(14-16-32)24-11-9-23(30)10-12-24)27-26(34)18-21(2)33(29(27)35)19-25-4-3-17-36-25/h3-12,17-18,28,34H,13-16,19H2,1-2H3
InChIKeyMSWSUAMTZHREBQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.86
Rot. Bonds6

About 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54692755) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
PubChem CID54692755
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
SMILESCc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H30FN3O3/c1-20-5-7-22(8-6-20)28(32-15-13-31(14-16-32)24-11-9-23(30)10-12-24)27-26(34)18-21(2)33(29(27)35)19-25-4-3-17-36-25/h3-12,17-18,28,34H,13-16,19H2,1-2H3
InChIKeyMSWSUAMTZHREBQ-UHFFFAOYSA-N
XLogP4.86
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one (CID 54692755) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one is Cc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is MSWSUAMTZHREBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-20-5-7-22(8-6-20)28(32-15-13-31(14-16-32)24-11-9-23(30)10-12-24)27-26(34)18-21(2)33(29(27)35)19-25-4-3-17-36-25/h3-12,17-18,28,34H,13-16,19H2,1-2H3.
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 487.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54692755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).