(2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide

C14H18F3N3O2 — CID 164640892

IUPAC(2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide
SMILESC=C(C)C[C@H](C)C(=O)NCc1ccc(OCC(F)(F)F)nn1
InChIInChI=1S/C14H18F3N3O2/c1-9(2)6-10(3)13(21)18-7-11-4-5-12(20-19-11)22-8-14(15,16)17/h4-5,10H,1,6-8H2,2-3H3,(H,18,21)/t10-/m0/s1
InChIKeyPKIJOYHIEXWBBE-JTQLQIEISA-N
MW317.31 g/mol
LogP2.64
Rot. Bonds7

About (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide

(2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide (PubChem CID 164640892) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide
PubChem CID164640892
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide
SMILESC=C(C)C[C@H](C)C(=O)NCc1ccc(OCC(F)(F)F)nn1
InChIInChI=1S/C14H18F3N3O2/c1-9(2)6-10(3)13(21)18-7-11-4-5-12(20-19-11)22-8-14(15,16)17/h4-5,10H,1,6-8H2,2-3H3,(H,18,21)/t10-/m0/s1
InChIKeyPKIJOYHIEXWBBE-JTQLQIEISA-N
XLogP2.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide?
The IUPAC name of (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide (CID 164640892) is (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide.
What is the SMILES notation for (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide?
The canonical SMILES for (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide is C=C(C)C[C@H](C)C(=O)NCc1ccc(OCC(F)(F)F)nn1.
What is the InChIKey of (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide?
The InChIKey is PKIJOYHIEXWBBE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-9(2)6-10(3)13(21)18-7-11-4-5-12(20-19-11)22-8-14(15,16)17/h4-5,10H,1,6-8H2,2-3H3,(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide?
(2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide has a molecular weight of 317.31 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pent-4-enamide is sourced from PubChem (CID 164640892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).