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

C27H26F4N2O4 — CID 46083956

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)cc2=O)c1
InChIInChI=1S/C27H26F4N2O4/c1-17-9-18(2)11-19(10-17)15-37-25-16-36-21(13-24(25)34)14-32-5-7-33(8-6-32)26(35)20-3-4-23(28)22(12-20)27(29,30)31/h3-4,9-13,16H,5-8,14-15H2,1-2H3
InChIKeyUUVIRCFSSCXVQT-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.95
Rot. Bonds6

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

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083956) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083956
Molecular FormulaC27H26F4N2O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)cc2=O)c1
InChIInChI=1S/C27H26F4N2O4/c1-17-9-18(2)11-19(10-17)15-37-25-16-36-21(13-24(25)34)14-32-5-7-33(8-6-32)26(35)20-3-4-23(28)22(12-20)27(29,30)31/h3-4,9-13,16H,5-8,14-15H2,1-2H3
InChIKeyUUVIRCFSSCXVQT-UHFFFAOYSA-N
XLogP4.95
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one (CID 46083956) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is UUVIRCFSSCXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c1-17-9-18(2)11-19(10-17)15-37-25-16-36-21(13-24(25)34)14-32-5-7-33(8-6-32)26(35)20-3-4-23(28)22(12-20)27(29,30)31/h3-4,9-13,16H,5-8,14-15H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 518.51 g/mol, XLogP of 4.95, 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-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).