3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid

C25H29F3N2O6S — CID 175467248

IUPAC3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C25H29F3N2O6S/c1-24(2,11-4-16-36-20-9-7-19(8-10-20)25(26,27)28)23(33)29-12-14-30(15-13-29)37(34,35)21-6-3-5-18(17-21)22(31)32/h3,5-10,17H,4,11-16H2,1-2H3,(H,31,32)
InChIKeySKXOGNJSGHJNCI-UHFFFAOYSA-N
MW542.58 g/mol
LogP4.12
Rot. Bonds9

About 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid

3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 175467248) has the molecular formula C25H29F3N2O6S and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
PubChem CID175467248
Molecular FormulaC25H29F3N2O6S
Molecular Weight542.58 g/mol
Exact Mass542.17
IUPAC Name3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C25H29F3N2O6S/c1-24(2,11-4-16-36-20-9-7-19(8-10-20)25(26,27)28)23(33)29-12-14-30(15-13-29)37(34,35)21-6-3-5-18(17-21)22(31)32/h3,5-10,17H,4,11-16H2,1-2H3,(H,31,32)
InChIKeySKXOGNJSGHJNCI-UHFFFAOYSA-N
XLogP4.12
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
CID 175467290
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467274
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
CID 175467261
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467183
5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467251
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid (CID 175467248) is 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid is CC(C)(CCCOc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is SKXOGNJSGHJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O6S/c1-24(2,11-4-16-36-20-9-7-19(8-10-20)25(26,27)28)23(33)29-12-14-30(15-13-29)37(34,35)21-6-3-5-18(17-21)22(31)32/h3,5-10,17H,4,11-16H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 542.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 175467248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).