[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium

C21H22F3N2O4STl — CID 143144519

IUPAC[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c([Tl])c2)C[C@H](C)N1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C21H22F3N2O4S.Tl/c1-14-12-25(18-8-6-17(7-9-18)21(22,23)24)13-15(2)26(14)31(29,30)19-5-3-4-16(10-19)11-20(27)28;/h3-6,8-10,14-15H,11-13H2,1-2H3,(H,27,28);/t14-,15+;
InChIKeyZVCZYAYRIBODNA-KBGJBQQCSA-N
MW659.86 g/mol
LogP2.41
Rot. Bonds5

About [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium

[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium (PubChem CID 143144519) has the molecular formula C21H22F3N2O4STl and a molecular weight of 659.86 g/mol. Its IUPAC name is [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium.

Molecular Properties

Compound Name[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
PubChem CID143144519
Molecular FormulaC21H22F3N2O4STl
Molecular Weight659.86 g/mol
Exact Mass660.10
IUPAC Name[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c([Tl])c2)C[C@H](C)N1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C21H22F3N2O4S.Tl/c1-14-12-25(18-8-6-17(7-9-18)21(22,23)24)13-15(2)26(14)31(29,30)19-5-3-4-16(10-19)11-20(27)28;/h3-6,8-10,14-15H,11-13H2,1-2H3,(H,27,28);/t14-,15+;
InChIKeyZVCZYAYRIBODNA-KBGJBQQCSA-N
XLogP2.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.86
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[[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]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629806
2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 68958087
2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 162581564
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-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 143144511
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-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
CID 163620482
CID 163620482
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
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
6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 3753876

Frequently Asked Questions

What is the IUPAC name of [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium?
The IUPAC name of [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium (CID 143144519) is [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium.
What is the SMILES notation for [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium?
The canonical SMILES for [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium is C[C@@H]1CN(c2ccc(C(F)(F)F)c([Tl])c2)C[C@H](C)N1S(=O)(=O)c1cccc(CC(=O)O)c1.
What is the InChIKey of [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium?
The InChIKey is ZVCZYAYRIBODNA-KBGJBQQCSA-N. The full InChI is InChI=1S/C21H22F3N2O4S.Tl/c1-14-12-25(18-8-6-17(7-9-18)21(22,23)24)13-15(2)26(14)31(29,30)19-5-3-4-16(10-19)11-20(27)28;/h3-6,8-10,14-15H,11-13H2,1-2H3,(H,27,28);/t14-,15+;.
What are the key properties of [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium?
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium has a molecular weight of 659.86 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium is sourced from PubChem (CID 143144519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).