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

C23H23F7N2O4 — CID 46083925

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)c1
InChIInChI=1S/C23H23F7N2O4/c1-14-7-15(2)9-16(8-14)12-36-19-13-35-17(10-18(19)33)11-31-3-5-32(6-4-31)20(34)21(24,25)22(26,27)23(28,29)30/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeySNYAVNHTLJYKLY-UHFFFAOYSA-N
MW524.43 g/mol
LogP4.31
Rot. Bonds7

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

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083925) has the molecular formula C23H23F7N2O4 and a molecular weight of 524.43 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083925
Molecular FormulaC23H23F7N2O4
Molecular Weight524.43 g/mol
Exact Mass524.15
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)c1
InChIInChI=1S/C23H23F7N2O4/c1-14-7-15(2)9-16(8-14)12-36-19-13-35-17(10-18(19)33)11-31-3-5-32(6-4-31)20(34)21(24,25)22(26,27)23(28,29)30/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeySNYAVNHTLJYKLY-UHFFFAOYSA-N
XLogP4.31
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 42227175
CID 42227175
CID 45900487
CID 45900487
CID 42227168
CID 42227168
CID 42227276
CID 42227276
CID 42227297
CID 42227297
CID 46083948
CID 46083948
CID 46083951
CID 46083951
CID 46083956
CID 46083956
CID 46083965
CID 46083965
CID 46083981
CID 46083981
CID 46083982
CID 46083982
CID 46083988
CID 46083988

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46083925) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is SNYAVNHTLJYKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O4/c1-14-7-15(2)9-16(8-14)12-36-19-13-35-17(10-18(19)33)11-31-3-5-32(6-4-31)20(34)21(24,25)22(26,27)23(28,29)30/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 524.43 g/mol, XLogP of 4.31, 7 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-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).