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

C27H25F5N2O5 — CID 46083965

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)COc4c(F)c(F)c(F)c(F)c4F)CC3)cc2=O)c1
InChIInChI=1S/C27H25F5N2O5/c1-15-7-16(2)9-17(8-15)12-38-20-13-37-18(10-19(20)35)11-33-3-5-34(6-4-33)21(36)14-39-27-25(31)23(29)22(28)24(30)26(27)32/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyKWABLIQVFQXJEL-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.25
Rot. Bonds8

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

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083965) has the molecular formula C27H25F5N2O5 and a molecular weight of 552.50 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083965
Molecular FormulaC27H25F5N2O5
Molecular Weight552.50 g/mol
Exact Mass552.17
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)COc4c(F)c(F)c(F)c(F)c4F)CC3)cc2=O)c1
InChIInChI=1S/C27H25F5N2O5/c1-15-7-16(2)9-17(8-15)12-38-20-13-37-18(10-19(20)35)11-33-3-5-34(6-4-33)21(36)14-39-27-25(31)23(29)22(28)24(30)26(27)32/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyKWABLIQVFQXJEL-UHFFFAOYSA-N
XLogP4.25
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one (CID 46083965) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)COc4c(F)c(F)c(F)c(F)c4F)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is KWABLIQVFQXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O5/c1-15-7-16(2)9-17(8-15)12-38-20-13-37-18(10-19(20)35)11-33-3-5-34(6-4-33)21(36)14-39-27-25(31)23(29)22(28)24(30)26(27)32/h7-10,13H,3-6,11-12,14H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 552.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).