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

C22H26F3N3O4S — CID 11627223

IUPAC2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2C(C)C)cc1CC(=O)O
InChIInChI=1S/C22H26F3N3O4S/c1-14(2)19-13-27(20-7-5-17(12-26-20)22(23,24)25)8-9-28(19)33(31,32)18-6-4-15(3)16(10-18)11-21(29)30/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H,29,30)
InChIKeyIBLDKQOLKPDFMV-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.57
Rot. Bonds6

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

2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11627223) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11627223
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2C(C)C)cc1CC(=O)O
InChIInChI=1S/C22H26F3N3O4S/c1-14(2)19-13-27(20-7-5-17(12-26-20)22(23,24)25)8-9-28(19)33(31,32)18-6-4-15(3)16(10-18)11-21(29)30/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H,29,30)
InChIKeyIBLDKQOLKPDFMV-UHFFFAOYSA-N
XLogP3.57
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 11627223) is 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2C(C)C)cc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is IBLDKQOLKPDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-14(2)19-13-27(20-7-5-17(12-26-20)22(23,24)25)8-9-28(19)33(31,32)18-6-4-15(3)16(10-18)11-21(29)30/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 485.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[2-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11627223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).