3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane

C19H23F3N6O4 — CID 142275020

IUPAC3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane
SMILESCC.Cc1cc(CCCOC2C(ON=[N+]=[N-])=CC(c3noc(C(F)(F)F)n3)=CC2C)on1
InChIInChI=1S/C17H17F3N6O4.C2H6/c1-9-6-11(15-22-16(30-24-15)17(18,19)20)8-13(29-26-25-21)14(9)27-5-3-4-12-7-10(2)23-28-12;1-2/h6-9,14H,3-5H2,1-2H3;1-2H3
InChIKeyFFXNTCJFQKWDPT-UHFFFAOYSA-N
MW456.43 g/mol
LogP5.59
Rot. Bonds8

About 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane

3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane (PubChem CID 142275020) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane.

Molecular Properties

Compound Name3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane
PubChem CID142275020
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane
SMILESCC.Cc1cc(CCCOC2C(ON=[N+]=[N-])=CC(c3noc(C(F)(F)F)n3)=CC2C)on1
InChIInChI=1S/C17H17F3N6O4.C2H6/c1-9-6-11(15-22-16(30-24-15)17(18,19)20)8-13(29-26-25-21)14(9)27-5-3-4-12-7-10(2)23-28-12;1-2/h6-9,14H,3-5H2,1-2H3;1-2H3
InChIKeyFFXNTCJFQKWDPT-UHFFFAOYSA-N
XLogP5.59
TPSA132.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane?
The IUPAC name of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane (CID 142275020) is 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane.
What is the SMILES notation for 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane?
The canonical SMILES for 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane is CC.Cc1cc(CCCOC2C(ON=[N+]=[N-])=CC(c3noc(C(F)(F)F)n3)=CC2C)on1.
What is the InChIKey of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane?
The InChIKey is FFXNTCJFQKWDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4.C2H6/c1-9-6-11(15-22-16(30-24-15)17(18,19)20)8-13(29-26-25-21)14(9)27-5-3-4-12-7-10(2)23-28-12;1-2/h6-9,14H,3-5H2,1-2H3;1-2H3.
What are the key properties of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane?
3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane has a molecular weight of 456.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole;ethane is sourced from PubChem (CID 142275020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).