(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione

C18H20F6N4O2 — CID 142943155

IUPAC(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione
SMILESCC(F)/C=C(CC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)\C(F)=C/C(C)F
InChIInChI=1S/C18H20F6N4O2/c1-10(19)5-12(14(21)6-11(2)20)7-13(29)8-16(30)27-3-4-28-15(9-27)25-26-17(28)18(22,23)24/h5-6,10-11H,3-4,7-9H2,1-2H3/b12-5-,14-6+
InChIKeyHHFWOMBPECRXCQ-KGKRUQOASA-N
MW438.37 g/mol
LogP3.48
Rot. Bonds7

About (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione

(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione (PubChem CID 142943155) has the molecular formula C18H20F6N4O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione.

Molecular Properties

Compound Name(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione
PubChem CID142943155
Molecular FormulaC18H20F6N4O2
Molecular Weight438.37 g/mol
Exact Mass438.15
IUPAC Name(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione
SMILESCC(F)/C=C(CC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)\C(F)=C/C(C)F
InChIInChI=1S/C18H20F6N4O2/c1-10(19)5-12(14(21)6-11(2)20)7-13(29)8-16(30)27-3-4-28-15(9-27)25-26-17(28)18(22,23)24/h5-6,10-11H,3-4,7-9H2,1-2H3/b12-5-,14-6+
InChIKeyHHFWOMBPECRXCQ-KGKRUQOASA-N
XLogP3.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione?
The IUPAC name of (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione (CID 142943155) is (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione.
What is the SMILES notation for (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione?
The canonical SMILES for (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione is CC(F)/C=C(CC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)\C(F)=C/C(C)F.
What is the InChIKey of (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione?
The InChIKey is HHFWOMBPECRXCQ-KGKRUQOASA-N. The full InChI is InChI=1S/C18H20F6N4O2/c1-10(19)5-12(14(21)6-11(2)20)7-13(29)8-16(30)27-3-4-28-15(9-27)25-26-17(28)18(22,23)24/h5-6,10-11H,3-4,7-9H2,1-2H3/b12-5-,14-6+.
What are the key properties of (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione?
(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione has a molecular weight of 438.37 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione is sourced from PubChem (CID 142943155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).