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

C26H33F3N2O4S — CID 175467274

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H33F3N2O4S/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)36(33,34)22-10-8-21(9-11-22)26(27,28)29/h6-11,18H,5,12-17H2,1-4H3
InChIKeyAGXVTPBWYHFWCF-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.04
Rot. Bonds8

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

5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 175467274) has the molecular formula C26H33F3N2O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID175467274
Molecular FormulaC26H33F3N2O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H33F3N2O4S/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)36(33,34)22-10-8-21(9-11-22)26(27,28)29/h6-11,18H,5,12-17H2,1-4H3
InChIKeyAGXVTPBWYHFWCF-UHFFFAOYSA-N
XLogP5.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467291
5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467251
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
CID 175467290
3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467248
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-morpholin-4-ylpentan-1-one
CID 54783497
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
CID 54783987
1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperidine-4-carbohydrazide
CID 54855365
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (CID 175467274) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is AGXVTPBWYHFWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O4S/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)36(33,34)22-10-8-21(9-11-22)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-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 526.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 175467274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).