1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione

C28H20F12N2O7 — CID 139917713

IUPAC1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
SMILESO=C1OC2N(OC1=O)C(=O)OC21CCN(CCOC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H20F12N2O7/c29-25(30,31)15-7-13(8-16(11-15)26(32,33)34)19(14-9-17(27(35,36)37)12-18(10-14)28(38,39)40)46-6-5-41-3-1-24(2-4-41)22-42(23(45)48-24)49-21(44)20(43)47-22/h7-12,19,22H,1-6H2
InChIKeyCNWMAWWQQYGTLW-UHFFFAOYSA-N
MW724.45 g/mol
LogP6.50
Rot. Bonds6

About 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione

1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139917713) has the molecular formula C28H20F12N2O7 and a molecular weight of 724.45 g/mol. Its IUPAC name is 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139917713
Molecular FormulaC28H20F12N2O7
Molecular Weight724.45 g/mol
Exact Mass724.11
IUPAC Name1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
SMILESO=C1OC2N(OC1=O)C(=O)OC21CCN(CCOC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H20F12N2O7/c29-25(30,31)15-7-13(8-16(11-15)26(32,33)34)19(14-9-17(27(35,36)37)12-18(10-14)28(38,39)40)46-6-5-41-3-1-24(2-4-41)22-42(23(45)48-24)49-21(44)20(43)47-22/h7-12,19,22H,1-6H2
InChIKeyCNWMAWWQQYGTLW-UHFFFAOYSA-N
XLogP6.50
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.45
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione with MolForge

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Related Compounds

1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851803
1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851804
1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851810
1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851814
1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851827
3-[5-(trifluoromethyl)-2-[3-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)propoxymethyl]phenyl]benzonitrile
CID 139917712
3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile
CID 139917714
1'-[2-[[4-(2-fluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139917716
1'-[2-[bis(3-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139917718
1'-[2-[[4-(2,5-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139917726
1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139917729
1'-[2-[[4-(3,4-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139917730

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139917713) is 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.
What is the SMILES notation for 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is O=C1OC2N(OC1=O)C(=O)OC21CCN(CCOC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is CNWMAWWQQYGTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F12N2O7/c29-25(30,31)15-7-13(8-16(11-15)26(32,33)34)19(14-9-17(27(35,36)37)12-18(10-14)28(38,39)40)46-6-5-41-3-1-24(2-4-41)22-42(23(45)48-24)49-21(44)20(43)47-22/h7-12,19,22H,1-6H2.
What are the key properties of 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 724.45 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139917713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).