2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid

C21H22F4N2O4S — CID 143144511

IUPAC2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCC1(C)CN(S(=O)(=O)c2cccc(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C21H22F4N2O4S/c1-20(2)13-26(32(30,31)16-5-3-4-14(10-16)11-19(28)29)8-9-27(20)15-6-7-17(18(22)12-15)21(23,24)25/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,28,29)
InChIKeyFKUGEMRJPNFXSN-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.76
Rot. Bonds5

About 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid

2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 143144511) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID143144511
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCC1(C)CN(S(=O)(=O)c2cccc(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C21H22F4N2O4S/c1-20(2)13-26(32(30,31)16-5-3-4-14(10-16)11-19(28)29)8-9-27(20)15-6-7-17(18(22)12-15)21(23,24)25/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,28,29)
InChIKeyFKUGEMRJPNFXSN-UHFFFAOYSA-N
XLogP3.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 162581564
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629806
2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999430
CID 163620482
CID 163620482
[[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium
CID 143144714
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate
CID 155658223
2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999355
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid (CID 143144511) is 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid is CC1(C)CN(S(=O)(=O)c2cccc(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is FKUGEMRJPNFXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c1-20(2)13-26(32(30,31)16-5-3-4-14(10-16)11-19(28)29)8-9-27(20)15-6-7-17(18(22)12-15)21(23,24)25/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid?
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 474.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 143144511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).