2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid

C22H25F3N2O5S — CID 68958087

IUPAC2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCC1CN(Cc2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C22H25F3N2O5S/c1-15-12-26(14-17-6-8-19(9-7-17)32-22(23,24)25)13-16(2)27(15)33(30,31)20-5-3-4-18(10-20)11-21(28)29/h3-10,15-16H,11-14H2,1-2H3,(H,28,29)
InChIKeyVGZPDHQAPQYEMG-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.50
Rot. Bonds7

About 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid

2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 68958087) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID68958087
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCC1CN(Cc2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C22H25F3N2O5S/c1-15-12-26(14-17-6-8-19(9-7-17)32-22(23,24)25)13-16(2)27(15)33(30,31)20-5-3-4-18(10-20)11-21(28)29/h3-10,15-16H,11-14H2,1-2H3,(H,28,29)
InChIKeyVGZPDHQAPQYEMG-UHFFFAOYSA-N
XLogP3.50
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 71198247
CID 163620482
CID 163620482
(2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 24860571
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519
2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 68963143
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23654799
[[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium
CID 143144714
2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999430

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 68958087) is 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid is CC1CN(Cc2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is VGZPDHQAPQYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-15-12-26(14-17-6-8-19(9-7-17)32-22(23,24)25)13-16(2)27(15)33(30,31)20-5-3-4-18(10-20)11-21(28)29/h3-10,15-16H,11-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 486.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 68958087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).