2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid

C22H25F3N2O6S — CID 134147075

IUPAC2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25F3N2O6S/c1-15(2)33-18-3-5-20(6-4-18)34(30,31)27-9-7-26(8-10-27)17-11-16(22(23,24)25)12-19(13-17)32-14-21(28)29/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,28,29)
InChIKeyLHZXBGQMUCJKLI-UHFFFAOYSA-N
MW502.51 g/mol
LogP3.47
Rot. Bonds8

About 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid

2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 134147075) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID134147075
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Name2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25F3N2O6S/c1-15(2)33-18-3-5-20(6-4-18)34(30,31)27-9-7-26(8-10-27)17-11-16(22(23,24)25)12-19(13-17)32-14-21(28)29/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,28,29)
InChIKeyLHZXBGQMUCJKLI-UHFFFAOYSA-N
XLogP3.47
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid (CID 134147075) is 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is LHZXBGQMUCJKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c1-15(2)33-18-3-5-20(6-4-18)34(30,31)27-9-7-26(8-10-27)17-11-16(22(23,24)25)12-19(13-17)32-14-21(28)29/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid?
2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 502.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 134147075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).