2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

C22H24F4N2O4S — CID 72629806

IUPAC2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(c3ccc(C(F)(F)F)c(F)c3)CC2C)c1
InChIInChI=1S/C22H24F4N2O4S/c1-13-6-16(9-21(29)30)8-18(7-13)33(31,32)28-14(2)11-27(12-15(28)3)17-4-5-19(20(23)10-17)22(24,25)26/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,29,30)
InChIKeyLJOJMMGLKBNTGX-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.07
Rot. Bonds5

About 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (PubChem CID 72629806) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
PubChem CID72629806
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(c3ccc(C(F)(F)F)c(F)c3)CC2C)c1
InChIInChI=1S/C22H24F4N2O4S/c1-13-6-16(9-21(29)30)8-18(7-13)33(31,32)28-14(2)11-27(12-15(28)3)17-4-5-19(20(23)10-17)22(24,25)26/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,29,30)
InChIKeyLJOJMMGLKBNTGX-UHFFFAOYSA-N
XLogP4.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (CID 72629806) is 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(c3ccc(C(F)(F)F)c(F)c3)CC2C)c1.
What is the InChIKey of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The InChIKey is LJOJMMGLKBNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c1-13-6-16(9-21(29)30)8-18(7-13)33(31,32)28-14(2)11-27(12-15(28)3)17-4-5-19(20(23)10-17)22(24,25)26/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid has a molecular weight of 488.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 72629806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).