3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione

C21H24F3N3O3 — CID 91453290

IUPAC3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC=C(C=CCC)C(CC)Nc1c(Nc2cccn(CC(F)(F)F)c2=O)c(=O)c1=O
InChIInChI=1S/C21H24F3N3O3/c1-4-7-9-13(5-2)14(6-3)25-16-17(19(29)18(16)28)26-15-10-8-11-27(20(15)30)12-21(22,23)24/h5,7-11,14,25-26H,4,6,12H2,1-3H3
InChIKeyFZTSSHDJZKXENA-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.85
Rot. Bonds9

About 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione

3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 91453290) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID91453290
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC=C(C=CCC)C(CC)Nc1c(Nc2cccn(CC(F)(F)F)c2=O)c(=O)c1=O
InChIInChI=1S/C21H24F3N3O3/c1-4-7-9-13(5-2)14(6-3)25-16-17(19(29)18(16)28)26-15-10-8-11-27(20(15)30)12-21(22,23)24/h5,7-11,14,25-26H,4,6,12H2,1-3H3
InChIKeyFZTSSHDJZKXENA-UHFFFAOYSA-N
XLogP3.85
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione (CID 91453290) is 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione is CC=C(C=CCC)C(CC)Nc1c(Nc2cccn(CC(F)(F)F)c2=O)c(=O)c1=O.
What is the InChIKey of 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FZTSSHDJZKXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-4-7-9-13(5-2)14(6-3)25-16-17(19(29)18(16)28)26-15-10-8-11-27(20(15)30)12-21(22,23)24/h5,7-11,14,25-26H,4,6,12H2,1-3H3.
What are the key properties of 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 423.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylideneoct-5-en-3-ylamino)-4-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91453290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).