5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one

C26H24F4N2O4 — CID 46083951

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4c(F)c(F)cc(F)c4F)CC3)cc2=O)c1
InChIInChI=1S/C26H24F4N2O4/c1-15-7-16(2)9-17(8-15)13-36-22-14-35-18(10-21(22)33)12-31-3-5-32(6-4-31)26(34)23-24(29)19(27)11-20(28)25(23)30/h7-11,14H,3-6,12-13H2,1-2H3
InChIKeyZHQHGXKBDJVRIH-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.35
Rot. Bonds6

About 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083951) has the molecular formula C26H24F4N2O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083951
Molecular FormulaC26H24F4N2O4
Molecular Weight504.48 g/mol
Exact Mass504.17
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4c(F)c(F)cc(F)c4F)CC3)cc2=O)c1
InChIInChI=1S/C26H24F4N2O4/c1-15-7-16(2)9-17(8-15)13-36-22-14-35-18(10-21(22)33)12-31-3-5-32(6-4-31)26(34)23-24(29)19(27)11-20(28)25(23)30/h7-11,14H,3-6,12-13H2,1-2H3
InChIKeyZHQHGXKBDJVRIH-UHFFFAOYSA-N
XLogP4.35
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46083951) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4c(F)c(F)cc(F)c4F)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is ZHQHGXKBDJVRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O4/c1-15-7-16(2)9-17(8-15)13-36-22-14-35-18(10-21(22)33)12-31-3-5-32(6-4-31)26(34)23-24(29)19(27)11-20(28)25(23)30/h7-11,14H,3-6,12-13H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 504.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).