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

C22H25F3N2O6S — CID 11547867

IUPAC2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1cc(COCCO)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H25F3N2O6S/c23-22(24,25)18-1-3-19(4-2-18)26-5-7-27(8-6-26)34(31,32)20-12-16(14-21(29)30)11-17(13-20)15-33-10-9-28/h1-4,11-13,28H,5-10,14-15H2,(H,29,30)
InChIKeyBLAQQSMCZLGNAZ-UHFFFAOYSA-N
MW502.51 g/mol
LogP2.35
Rot. Bonds9

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

2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11547867) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11547867
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Name2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1cc(COCCO)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H25F3N2O6S/c23-22(24,25)18-1-3-19(4-2-18)26-5-7-27(8-6-26)34(31,32)20-12-16(14-21(29)30)11-17(13-20)15-33-10-9-28/h1-4,11-13,28H,5-10,14-15H2,(H,29,30)
InChIKeyBLAQQSMCZLGNAZ-UHFFFAOYSA-N
XLogP2.35
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 11547867) is 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid is O=C(O)Cc1cc(COCCO)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is BLAQQSMCZLGNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c23-22(24,25)18-1-3-19(4-2-18)26-5-7-27(8-6-26)34(31,32)20-12-16(14-21(29)30)11-17(13-20)15-33-10-9-28/h1-4,11-13,28H,5-10,14-15H2,(H,29,30).
What are the key properties of 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 502.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxymethyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11547867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).