2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C23H27F3N2O4S — CID 16731379

IUPAC2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)CN(Cc3ccc(C(F)(F)F)cc3)CC2C)cc1CC(=O)O
InChIInChI=1S/C23H27F3N2O4S/c1-15-4-9-21(10-19(15)11-22(29)30)33(31,32)28-16(2)12-27(13-17(28)3)14-18-5-7-20(8-6-18)23(24,25)26/h4-10,16-17H,11-14H2,1-3H3,(H,29,30)
InChIKeyYNCDCPPLOXUABC-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.92
Rot. Bonds6

About 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 16731379) has the molecular formula C23H27F3N2O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID16731379
Molecular FormulaC23H27F3N2O4S
Molecular Weight484.54 g/mol
Exact Mass484.16
IUPAC Name2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)CN(Cc3ccc(C(F)(F)F)cc3)CC2C)cc1CC(=O)O
InChIInChI=1S/C23H27F3N2O4S/c1-15-4-9-21(10-19(15)11-22(29)30)33(31,32)28-16(2)12-27(13-17(28)3)14-18-5-7-20(8-6-18)23(24,25)26/h4-10,16-17H,11-14H2,1-3H3,(H,29,30)
InChIKeyYNCDCPPLOXUABC-UHFFFAOYSA-N
XLogP3.92
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 16731379) is 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2C(C)CN(Cc3ccc(C(F)(F)F)cc3)CC2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is YNCDCPPLOXUABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4S/c1-15-4-9-21(10-19(15)11-22(29)30)33(31,32)28-16(2)12-27(13-17(28)3)14-18-5-7-20(8-6-18)23(24,25)26/h4-10,16-17H,11-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 484.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 16731379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).