2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

C21H22F4N2O4S — CID 72629799

IUPAC2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)c(F)c3)C(C)C2)c1
InChIInChI=1S/C21H22F4N2O4S/c1-13-7-15(10-20(28)29)9-17(8-13)32(30,31)26-5-6-27(14(2)12-26)16-3-4-18(19(22)11-16)21(23,24)25/h3-4,7-9,11,14H,5-6,10,12H2,1-2H3,(H,28,29)
InChIKeyTVHDZFSMHVJMQY-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.68
Rot. Bonds5

About 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (PubChem CID 72629799) 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-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
PubChem CID72629799
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)c(F)c3)C(C)C2)c1
InChIInChI=1S/C21H22F4N2O4S/c1-13-7-15(10-20(28)29)9-17(8-13)32(30,31)26-5-6-27(14(2)12-26)16-3-4-18(19(22)11-16)21(23,24)25/h3-4,7-9,11,14H,5-6,10,12H2,1-2H3,(H,28,29)
InChIKeyTVHDZFSMHVJMQY-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999355
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 143144511
(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 69070509
2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid
CID 143144781
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 11682958
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
4-(3,4-dimethylphenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 19682975
2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 162581564
2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
CID 24863259
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (CID 72629799) is 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)c(F)c3)C(C)C2)c1.
What is the InChIKey of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The InChIKey is TVHDZFSMHVJMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c1-13-7-15(10-20(28)29)9-17(8-13)32(30,31)26-5-6-27(14(2)12-26)16-3-4-18(19(22)11-16)21(23,24)25/h3-4,7-9,11,14H,5-6,10,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid has a molecular weight of 474.48 g/mol, XLogP of 3.68, 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-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 72629799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).