4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid

C18H15F6N3O5S — CID 87276901

IUPAC4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H15F6N3O5S/c19-17(20,21)14-12(11-4-2-1-3-5-11)10-13(26-6-8-27(9-7-26)16(28)29)15(25-14)32-33(30,31)18(22,23)24/h1-5,10H,6-9H2,(H,28,29)
InChIKeyLQOSZKOXDJBQDM-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.80
Rot. Bonds4

About 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid

4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87276901) has the molecular formula C18H15F6N3O5S and a molecular weight of 499.39 g/mol. Its IUPAC name is 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87276901
Molecular FormulaC18H15F6N3O5S
Molecular Weight499.39 g/mol
Exact Mass499.06
IUPAC Name4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H15F6N3O5S/c19-17(20,21)14-12(11-4-2-1-3-5-11)10-13(26-6-8-27(9-7-26)16(28)29)15(25-14)32-33(30,31)18(22,23)24/h1-5,10H,6-9H2,(H,28,29)
InChIKeyLQOSZKOXDJBQDM-UHFFFAOYSA-N
XLogP3.80
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid (CID 87276901) is 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is LQOSZKOXDJBQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O5S/c19-17(20,21)14-12(11-4-2-1-3-5-11)10-13(26-6-8-27(9-7-26)16(28)29)15(25-14)32-33(30,31)18(22,23)24/h1-5,10H,6-9H2,(H,28,29).
What are the key properties of 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid?
4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 499.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87276901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).