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

C23H28F3N3O5S — CID 11555365

IUPAC2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCOCCNCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H28F3N3O5S/c1-34-11-6-27-16-18-12-17(15-22(30)31)13-21(14-18)35(32,33)29-9-7-28(8-10-29)20-4-2-19(3-5-20)23(24,25)26/h2-5,12-14,27H,6-11,15-16H2,1H3,(H,30,31)
InChIKeyOWESSRBKBFFWFF-UHFFFAOYSA-N
MW515.55 g/mol
LogP2.58
Rot. Bonds10

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

2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11555365) has the molecular formula C23H28F3N3O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11555365
Molecular FormulaC23H28F3N3O5S
Molecular Weight515.55 g/mol
Exact Mass515.17
IUPAC Name2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCOCCNCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H28F3N3O5S/c1-34-11-6-27-16-18-12-17(15-22(30)31)13-21(14-18)35(32,33)29-9-7-28(8-10-29)20-4-2-19(3-5-20)23(24,25)26/h2-5,12-14,27H,6-11,15-16H2,1H3,(H,30,31)
InChIKeyOWESSRBKBFFWFF-UHFFFAOYSA-N
XLogP2.58
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 11555365) is 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid is COCCNCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is OWESSRBKBFFWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O5S/c1-34-11-6-27-16-18-12-17(15-22(30)31)13-21(14-18)35(32,33)29-9-7-28(8-10-29)20-4-2-19(3-5-20)23(24,25)26/h2-5,12-14,27H,6-11,15-16H2,1H3,(H,30,31).
What are the key properties of 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 515.55 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyethylamino)methyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11555365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).