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

C21H22F3NO4S — CID 11719151

IUPAC2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3ccc(C(F)(F)F)cc3)C2)cc1CC(=O)O
InChIInChI=1S/C21H22F3NO4S/c1-14-4-9-19(11-17(14)12-20(26)27)30(28,29)25-10-2-3-16(13-25)15-5-7-18(8-6-15)21(22,23)24/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,26,27)
InChIKeyNZYBXJMYANQFTA-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.21
Rot. Bonds5

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

2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11719151) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11719151
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3ccc(C(F)(F)F)cc3)C2)cc1CC(=O)O
InChIInChI=1S/C21H22F3NO4S/c1-14-4-9-19(11-17(14)12-20(26)27)30(28,29)25-10-2-3-16(13-25)15-5-7-18(8-6-15)21(22,23)24/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,26,27)
InChIKeyNZYBXJMYANQFTA-UHFFFAOYSA-N
XLogP4.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid (CID 11719151) is 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCCC(c3ccc(C(F)(F)F)cc3)C2)cc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is NZYBXJMYANQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-14-4-9-19(11-17(14)12-20(26)27)30(28,29)25-10-2-3-16(13-25)15-5-7-18(8-6-15)21(22,23)24/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid?
2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 441.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11719151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).