3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

C26H24F6N4O3 — CID 87718401

IUPAC3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)nc1C.CN(C)CC(=C=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H13F3N2O2.C11H11F3N2O/c1-3-22-14(21)11-5-6-12(20-9(11)2)10-4-7-13(19-8-10)15(16,17)18;1-16(2)6-9(7-17)8-3-4-10(15-5-8)11(12,13)14/h4-8H,3H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyTUWLIOUPQKABRR-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.52
Rot. Bonds6

About 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 87718401) has the molecular formula C26H24F6N4O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID87718401
Molecular FormulaC26H24F6N4O3
Molecular Weight554.49 g/mol
Exact Mass554.18
IUPAC Name3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)nc1C.CN(C)CC(=C=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H13F3N2O2.C11H11F3N2O/c1-3-22-14(21)11-5-6-12(20-9(11)2)10-4-7-13(19-8-10)15(16,17)18;1-16(2)6-9(7-17)8-3-4-10(15-5-8)11(12,13)14/h4-8H,3H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyTUWLIOUPQKABRR-UHFFFAOYSA-N
XLogP5.52
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 87718401) is 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)nc1C.CN(C)CC(=C=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is TUWLIOUPQKABRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2.C11H11F3N2O/c1-3-22-14(21)11-5-6-12(20-9(11)2)10-4-7-13(19-8-10)15(16,17)18;1-16(2)6-9(7-17)8-3-4-10(15-5-8)11(12,13)14/h4-8H,3H2,1-2H3;3-5H,6H2,1-2H3.
What are the key properties of 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 554.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 87718401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).