(2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate

C20H14F3N3O3 — CID 91565657

IUPAC(2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ncccc1CC(c1cccnc1)c1cccnc1
InChIInChI=1S/C20H14F3N3O3/c21-20(22,23)19(28)29-18(27)17-13(4-3-9-26-17)10-16(14-5-1-7-24-11-14)15-6-2-8-25-12-15/h1-9,11-12,16H,10H2
InChIKeyWFVHQPHYNODGBC-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.49
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate

(2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate (PubChem CID 91565657) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate
PubChem CID91565657
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Name(2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ncccc1CC(c1cccnc1)c1cccnc1
InChIInChI=1S/C20H14F3N3O3/c21-20(22,23)19(28)29-18(27)17-13(4-3-9-26-17)10-16(14-5-1-7-24-11-14)15-6-2-8-25-12-15/h1-9,11-12,16H,10H2
InChIKeyWFVHQPHYNODGBC-UHFFFAOYSA-N
XLogP3.49
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate (CID 91565657) is (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate is O=C(OC(=O)C(F)(F)F)c1ncccc1CC(c1cccnc1)c1cccnc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate?
The InChIKey is WFVHQPHYNODGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c21-20(22,23)19(28)29-18(27)17-13(4-3-9-26-17)10-16(14-5-1-7-24-11-14)15-6-2-8-25-12-15/h1-9,11-12,16H,10H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate?
(2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate has a molecular weight of 401.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate is sourced from PubChem (CID 91565657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).