5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

C20H20F3N3O4 — CID 135138833

IUPAC5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESC=C(/C=C\C(OC(F)(F)F)=C(C)C)C1CC(Oc2cnc(-c3cc(=O)[nH]o3)cn2)C1
InChIInChI=1S/C20H20F3N3O4/c1-11(2)16(29-20(21,22)23)5-4-12(3)13-6-14(7-13)28-19-10-24-15(9-25-19)17-8-18(27)26-30-17/h4-5,8-10,13-14H,3,6-7H2,1-2H3,(H,26,27)/b5-4-
InChIKeyAHBCQUDIRLOYCV-PLNGDYQASA-N
MW423.39 g/mol
LogP4.53
Rot. Bonds7

About 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (PubChem CID 135138833) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
PubChem CID135138833
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESC=C(/C=C\C(OC(F)(F)F)=C(C)C)C1CC(Oc2cnc(-c3cc(=O)[nH]o3)cn2)C1
InChIInChI=1S/C20H20F3N3O4/c1-11(2)16(29-20(21,22)23)5-4-12(3)13-6-14(7-13)28-19-10-24-15(9-25-19)17-8-18(27)26-30-17/h4-5,8-10,13-14H,3,6-7H2,1-2H3,(H,26,27)/b5-4-
InChIKeyAHBCQUDIRLOYCV-PLNGDYQASA-N
XLogP4.53
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (CID 135138833) is 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is C=C(/C=C\C(OC(F)(F)F)=C(C)C)C1CC(Oc2cnc(-c3cc(=O)[nH]o3)cn2)C1.
What is the InChIKey of 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The InChIKey is AHBCQUDIRLOYCV-PLNGDYQASA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-11(2)16(29-20(21,22)23)5-4-12(3)13-6-14(7-13)28-19-10-24-15(9-25-19)17-8-18(27)26-30-17/h4-5,8-10,13-14H,3,6-7H2,1-2H3,(H,26,27)/b5-4-.
What are the key properties of 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one has a molecular weight of 423.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(3Z)-6-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 135138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).