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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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).