2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid

C19H18F4N2O5S — CID 11684060

IUPAC2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18F4N2O5S/c20-14-2-4-15(5-3-14)31(28,29)25-9-7-24(8-10-25)16-11-13(19(21,22)23)1-6-17(16)30-12-18(26)27/h1-6,11H,7-10,12H2,(H,26,27)
InChIKeyWENXBDQAWPNUHF-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11684060) has the molecular formula C19H18F4N2O5S and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11684060
Molecular FormulaC19H18F4N2O5S
Molecular Weight462.42 g/mol
Exact Mass462.09
IUPAC Name2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18F4N2O5S/c20-14-2-4-15(5-3-14)31(28,29)25-9-7-24(8-10-25)16-11-13(19(21,22)23)1-6-17(16)30-12-18(26)27/h1-6,11H,7-10,12H2,(H,26,27)
InChIKeyWENXBDQAWPNUHF-UHFFFAOYSA-N
XLogP2.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 11684060) is 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is WENXBDQAWPNUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O5S/c20-14-2-4-15(5-3-14)31(28,29)25-9-7-24(8-10-25)16-11-13(19(21,22)23)1-6-17(16)30-12-18(26)27/h1-6,11H,7-10,12H2,(H,26,27).
What are the key properties of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 462.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11684060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).