(E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide

C13H16F3N3O2 — CID 71811866

IUPAC(E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide
SMILESCOc1ccc(NCCNC(=O)/C=C/C(F)(F)F)c(C)n1
InChIInChI=1S/C13H16F3N3O2/c1-9-10(3-4-12(19-9)21-2)17-7-8-18-11(20)5-6-13(14,15)16/h3-6,17H,7-8H2,1-2H3,(H,18,20)/b6-5+
InChIKeyLAJWJEYHECXDFB-AATRIKPKSA-N
MW303.28 g/mol
LogP2.05
Rot. Bonds6

About (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide

(E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide (PubChem CID 71811866) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide
PubChem CID71811866
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide
SMILESCOc1ccc(NCCNC(=O)/C=C/C(F)(F)F)c(C)n1
InChIInChI=1S/C13H16F3N3O2/c1-9-10(3-4-12(19-9)21-2)17-7-8-18-11(20)5-6-13(14,15)16/h3-6,17H,7-8H2,1-2H3,(H,18,20)/b6-5+
InChIKeyLAJWJEYHECXDFB-AATRIKPKSA-N
XLogP2.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide (CID 71811866) is (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide is COc1ccc(NCCNC(=O)/C=C/C(F)(F)F)c(C)n1.
What is the InChIKey of (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide?
The InChIKey is LAJWJEYHECXDFB-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-9-10(3-4-12(19-9)21-2)17-7-8-18-11(20)5-6-13(14,15)16/h3-6,17H,7-8H2,1-2H3,(H,18,20)/b6-5+.
What are the key properties of (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide?
(E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide has a molecular weight of 303.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridinyl)amino]ethyl]but-2-enamide is sourced from PubChem (CID 71811866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).