2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

C24H26F4N2O5S — CID 70999430

IUPAC2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(C(=O)Cc3ccc(C(F)(F)F)c(F)c3)CC2C)c1
InChIInChI=1S/C24H26F4N2O5S/c1-14-6-18(11-23(32)33)8-19(7-14)36(34,35)30-15(2)12-29(13-16(30)3)22(31)10-17-4-5-20(21(25)9-17)24(26,27)28/h4-9,15-16H,10-13H2,1-3H3,(H,32,33)
InChIKeyIKZLUWXMSTWBDG-UHFFFAOYSA-N
MW530.54 g/mol
LogP3.63
Rot. Bonds6

About 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (PubChem CID 70999430) has the molecular formula C24H26F4N2O5S and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
PubChem CID70999430
Molecular FormulaC24H26F4N2O5S
Molecular Weight530.54 g/mol
Exact Mass530.15
IUPAC Name2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(C(=O)Cc3ccc(C(F)(F)F)c(F)c3)CC2C)c1
InChIInChI=1S/C24H26F4N2O5S/c1-14-6-18(11-23(32)33)8-19(7-14)36(34,35)30-15(2)12-29(13-16(30)3)22(31)10-17-4-5-20(21(25)9-17)24(26,27)28/h4-9,15-16H,10-13H2,1-3H3,(H,32,33)
InChIKeyIKZLUWXMSTWBDG-UHFFFAOYSA-N
XLogP3.63
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629806
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone
CID 89363752
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519
4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69443196
[[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-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 143144511
2-(4-methylphenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662365
2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 162581564
2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid
CID 143144781
1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 162264563

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (CID 70999430) is 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(C(=O)Cc3ccc(C(F)(F)F)c(F)c3)CC2C)c1.
What is the InChIKey of 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The InChIKey is IKZLUWXMSTWBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O5S/c1-14-6-18(11-23(32)33)8-19(7-14)36(34,35)30-15(2)12-29(13-16(30)3)22(31)10-17-4-5-20(21(25)9-17)24(26,27)28/h4-9,15-16H,10-13H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid has a molecular weight of 530.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 70999430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).