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

C21H23F3N2O4S — CID 16731380

IUPAC2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1CC(=O)O
InChIInChI=1S/C21H23F3N2O4S/c1-15-2-7-19(12-17(15)13-20(27)28)31(29,30)26-10-8-25(9-11-26)14-16-3-5-18(6-4-16)21(22,23)24/h2-7,12H,8-11,13-14H2,1H3,(H,27,28)
InChIKeyPRMDVSGHJJNMSU-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.15
Rot. Bonds6

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

2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 16731380) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID16731380
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1CC(=O)O
InChIInChI=1S/C21H23F3N2O4S/c1-15-2-7-19(12-17(15)13-20(27)28)31(29,30)26-10-8-25(9-11-26)14-16-3-5-18(6-4-16)21(22,23)24/h2-7,12H,8-11,13-14H2,1H3,(H,27,28)
InChIKeyPRMDVSGHJJNMSU-UHFFFAOYSA-N
XLogP3.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 16731380) is 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is PRMDVSGHJJNMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-15-2-7-19(12-17(15)13-20(27)28)31(29,30)26-10-8-25(9-11-26)14-16-3-5-18(6-4-16)21(22,23)24/h2-7,12H,8-11,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 16731380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).