N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C26H24F3N3O2 — CID 154725984

IUPACN-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
InChIInChI=1S/C26H24F3N3O2/c1-4-18-9-6-8-17(3)23(18)31-25(34)24(19-10-7-15-30-16-19)32(22(33)5-2)21-13-11-20(12-14-21)26(27,28)29/h5-16,24H,2,4H2,1,3H3,(H,31,34)
InChIKeyVFOVROUJSUVTRD-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.87
Rot. Bonds7

About N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 154725984) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID154725984
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC NameN-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
InChIInChI=1S/C26H24F3N3O2/c1-4-18-9-6-8-17(3)23(18)31-25(34)24(19-10-7-15-30-16-19)32(22(33)5-2)21-13-11-20(12-14-21)26(27,28)29/h5-16,24H,2,4H2,1,3H3,(H,31,34)
InChIKeyVFOVROUJSUVTRD-UHFFFAOYSA-N
XLogP5.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 154725984) is N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1.
What is the InChIKey of N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VFOVROUJSUVTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-4-18-9-6-8-17(3)23(18)31-25(34)24(19-10-7-15-30-16-19)32(22(33)5-2)21-13-11-20(12-14-21)26(27,28)29/h5-16,24H,2,4H2,1,3H3,(H,31,34).
What are the key properties of N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 467.49 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 154725984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).