2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid

C18H19F3N2O4S2 — CID 47012548

IUPAC2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C18H19F3N2O4S2/c19-18(20,21)14-3-1-2-13(10-14)12-22-6-8-23(9-7-22)29(26,27)17-5-4-15(28-17)11-16(24)25/h1-5,10H,6-9,11-12H2,(H,24,25)
InChIKeyQMRHIJSYSDEQAF-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.90
Rot. Bonds6

About 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid

2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid (PubChem CID 47012548) has the molecular formula C18H19F3N2O4S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
PubChem CID47012548
Molecular FormulaC18H19F3N2O4S2
Molecular Weight448.49 g/mol
Exact Mass448.07
IUPAC Name2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C18H19F3N2O4S2/c19-18(20,21)14-3-1-2-13(10-14)12-22-6-8-23(9-7-22)29(26,27)17-5-4-15(28-17)11-16(24)25/h1-5,10H,6-9,11-12H2,(H,24,25)
InChIKeyQMRHIJSYSDEQAF-UHFFFAOYSA-N
XLogP2.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 47012540
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 26087846
1-benzyl-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113073930
1-(4-benzylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 34347338
1-naphthalen-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 17023784
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid (CID 47012548) is 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The InChIKey is QMRHIJSYSDEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S2/c19-18(20,21)14-3-1-2-13(10-14)12-22-6-8-23(9-7-22)29(26,27)17-5-4-15(28-17)11-16(24)25/h1-5,10H,6-9,11-12H2,(H,24,25).
What are the key properties of 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid has a molecular weight of 448.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid is sourced from PubChem (CID 47012548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).