2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C21H24F3N3O4S — CID 11511145

IUPAC2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F3N3O4S/c1-3-17-13-26(8-9-27(17)19-7-5-16(12-25-19)21(22,23)24)32(30,31)18-6-4-14(2)15(10-18)11-20(28)29/h4-7,10,12,17H,3,8-9,11,13H2,1-2H3,(H,28,29)
InChIKeyKBVLFTFUHPAFCW-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.33
Rot. Bonds6

About 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 11511145) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID11511145
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F3N3O4S/c1-3-17-13-26(8-9-27(17)19-7-5-16(12-25-19)21(22,23)24)32(30,31)18-6-4-14(2)15(10-18)11-20(28)29/h4-7,10,12,17H,3,8-9,11,13H2,1-2H3,(H,28,29)
InChIKeyKBVLFTFUHPAFCW-UHFFFAOYSA-N
XLogP3.33
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 11511145) is 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is CCC1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is KBVLFTFUHPAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-3-17-13-26(8-9-27(17)19-7-5-16(12-25-19)21(22,23)24)32(30,31)18-6-4-14(2)15(10-18)11-20(28)29/h4-7,10,12,17H,3,8-9,11,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 471.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 11511145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).