5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one

C26H33F3N2O5S — CID 174976937

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H33F3N2O5S/c1-19-6-7-20(2)23(18-19)35-17-5-12-25(3,4)24(32)30-13-15-31(16-14-30)37(33,34)22-10-8-21(9-11-22)36-26(27,28)29/h6-11,18H,5,12-17H2,1-4H3
InChIKeyIBQRJBNGXHSTPL-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.92
Rot. Bonds9

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one

5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 174976937) has the molecular formula C26H33F3N2O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID174976937
Molecular FormulaC26H33F3N2O5S
Molecular Weight542.62 g/mol
Exact Mass542.21
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H33F3N2O5S/c1-19-6-7-20(2)23(18-19)35-17-5-12-25(3,4)24(32)30-13-15-31(16-14-30)37(33,34)22-10-8-21(9-11-22)36-26(27,28)29/h6-11,18H,5,12-17H2,1-4H3
InChIKeyIBQRJBNGXHSTPL-UHFFFAOYSA-N
XLogP4.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

(4-(3-isopropoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625864
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
3-(2,5-Dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24978752
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 18114269
3-(4-Methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 16311462
1-[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 24982372
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8924857
2-(2,5-Dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2664162
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 41521104

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (CID 174976937) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is IBQRJBNGXHSTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O5S/c1-19-6-7-20(2)23(18-19)35-17-5-12-25(3,4)24(32)30-13-15-31(16-14-30)37(33,34)22-10-8-21(9-11-22)36-26(27,28)29/h6-11,18H,5,12-17H2,1-4H3.
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 542.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 174976937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).