1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

C17H16F3N3O5 — CID 170355036

IUPAC1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESO=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H16F3N3O5/c18-10-7-9(11(19)13(24)12(10)20)15-21-14(22-28-15)16(25)23-3-6-27-17(8-23)1-4-26-5-2-17/h7,24H,1-6,8H2
InChIKeyGXVXRJSTCMHCNH-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.88
Rot. Bonds2

About 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 170355036) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.

Molecular Properties

Compound Name1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID170355036
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC Name1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESO=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H16F3N3O5/c18-10-7-9(11(19)13(24)12(10)20)15-21-14(22-28-15)16(25)23-3-6-27-17(8-23)1-4-26-5-2-17/h7,24H,1-6,8H2
InChIKeyGXVXRJSTCMHCNH-UHFFFAOYSA-N
XLogP1.88
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The IUPAC name of 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 170355036) is 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.
What is the SMILES notation for 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The canonical SMILES for 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is O=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC2(CCOCC2)C1.
What is the InChIKey of 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The InChIKey is GXVXRJSTCMHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c18-10-7-9(11(19)13(24)12(10)20)15-21-14(22-28-15)16(25)23-3-6-27-17(8-23)1-4-26-5-2-17/h7,24H,1-6,8H2.
What are the key properties of 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone has a molecular weight of 399.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxa-4-azaspiro[5.5]undecan-4-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is sourced from PubChem (CID 170355036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).