2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide

C22H33F3N2O — CID 129084009

IUPAC2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide
SMILESC=C1C(C)=CC(CC)=CN1C(C(=O)NC(CCC)CC(C)C(F)(F)F)=C(C)C
InChIInChI=1S/C22H33F3N2O/c1-8-10-19(12-16(6)22(23,24)25)26-21(28)20(14(3)4)27-13-18(9-2)11-15(5)17(27)7/h11,13,16,19H,7-10,12H2,1-6H3,(H,26,28)
InChIKeyYFPQYCWKCFDLHT-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.22
Rot. Bonds8

About 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide

2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide (PubChem CID 129084009) has the molecular formula C22H33F3N2O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide.

Molecular Properties

Compound Name2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide
PubChem CID129084009
Molecular FormulaC22H33F3N2O
Molecular Weight398.51 g/mol
Exact Mass398.25
IUPAC Name2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide
SMILESC=C1C(C)=CC(CC)=CN1C(C(=O)NC(CCC)CC(C)C(F)(F)F)=C(C)C
InChIInChI=1S/C22H33F3N2O/c1-8-10-19(12-16(6)22(23,24)25)26-21(28)20(14(3)4)27-13-18(9-2)11-15(5)17(27)7/h11,13,16,19H,7-10,12H2,1-6H3,(H,26,28)
InChIKeyYFPQYCWKCFDLHT-UHFFFAOYSA-N
XLogP6.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide?
The IUPAC name of 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide (CID 129084009) is 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide.
What is the SMILES notation for 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide?
The canonical SMILES for 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide is C=C1C(C)=CC(CC)=CN1C(C(=O)NC(CCC)CC(C)C(F)(F)F)=C(C)C.
What is the InChIKey of 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide?
The InChIKey is YFPQYCWKCFDLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O/c1-8-10-19(12-16(6)22(23,24)25)26-21(28)20(14(3)4)27-13-18(9-2)11-15(5)17(27)7/h11,13,16,19H,7-10,12H2,1-6H3,(H,26,28).
What are the key properties of 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide?
2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-(1,1,1-trifluoro-2-methylheptan-4-yl)but-2-enamide is sourced from PubChem (CID 129084009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).