2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid

C20H20F4N2O4S2 — CID 162581564

IUPAC2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
SMILESC[C@@]1(S)CN(c2ccc(C(F)(F)F)c(F)c2)CCN1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C20H20F4N2O4S2/c1-19(31)12-25(14-5-6-16(17(21)11-14)20(22,23)24)7-8-26(19)32(29,30)15-4-2-3-13(9-15)10-18(27)28/h2-6,9,11,31H,7-8,10,12H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyOZELTSMLAPEXOM-LJQANCHMSA-N
MW492.52 g/mol
LogP3.63
Rot. Bonds5

About 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid

2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 162581564) has the molecular formula C20H20F4N2O4S2 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID162581564
Molecular FormulaC20H20F4N2O4S2
Molecular Weight492.52 g/mol
Exact Mass492.08
IUPAC Name2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
SMILESC[C@@]1(S)CN(c2ccc(C(F)(F)F)c(F)c2)CCN1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C20H20F4N2O4S2/c1-19(31)12-25(14-5-6-16(17(21)11-14)20(22,23)24)7-8-26(19)32(29,30)15-4-2-3-13(9-15)10-18(27)28/h2-6,9,11,31H,7-8,10,12H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyOZELTSMLAPEXOM-LJQANCHMSA-N
XLogP3.63
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 143144511
[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-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
[[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
2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 162581558
CID 163620482
CID 163620482
6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67046030
2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid
CID 135263323
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-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 11682958

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid (CID 162581564) is 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid is C[C@@]1(S)CN(c2ccc(C(F)(F)F)c(F)c2)CCN1S(=O)(=O)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is OZELTSMLAPEXOM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20F4N2O4S2/c1-19(31)12-25(14-5-6-16(17(21)11-14)20(22,23)24)7-8-26(19)32(29,30)15-4-2-3-13(9-15)10-18(27)28/h2-6,9,11,31H,7-8,10,12H2,1H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid?
2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 492.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 162581564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).