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

C27H24F3N3O7 — CID 139917712

IUPAC3-[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
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2COCCCN2CCC3(CC2)OC(=O)N2OC(=O)C(=O)OC23)c1
InChIInChI=1S/C27H24F3N3O7/c28-27(29,30)20-6-5-19(21(14-20)18-4-1-3-17(13-18)15-31)16-37-12-2-9-32-10-7-26(8-11-32)24-33(25(36)39-26)40-23(35)22(34)38-24/h1,3-6,13-14,24H,2,7-12,16H2
InChIKeyBGVCTYFUUIHCBF-UHFFFAOYSA-N
MW559.50 g/mol
LogP3.78
Rot. Bonds7

About 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

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 (PubChem CID 139917712) has the molecular formula C27H24F3N3O7 and a molecular weight of 559.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID139917712
Molecular FormulaC27H24F3N3O7
Molecular Weight559.50 g/mol
Exact Mass559.16
IUPAC Name3-[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
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2COCCCN2CCC3(CC2)OC(=O)N2OC(=O)C(=O)OC23)c1
InChIInChI=1S/C27H24F3N3O7/c28-27(29,30)20-6-5-19(21(14-20)18-4-1-3-17(13-18)15-31)16-37-12-2-9-32-10-7-26(8-11-32)24-33(25(36)39-26)40-23(35)22(34)38-24/h1,3-6,13-14,24H,2,7-12,16H2
InChIKeyBGVCTYFUUIHCBF-UHFFFAOYSA-N
XLogP3.78
TPSA118.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(-c2cc(C(F)(F)F)ccc2COCCCN2CCC3(CC2)OC(=O)N2OC(=O)C(=O)OC23)c1.
What is the InChIKey of 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?
The InChIKey is BGVCTYFUUIHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O7/c28-27(29,30)20-6-5-19(21(14-20)18-4-1-3-17(13-18)15-31)16-37-12-2-9-32-10-7-26(8-11-32)24-33(25(36)39-26)40-23(35)22(34)38-24/h1,3-6,13-14,24H,2,7-12,16H2.
What are the key properties of 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?
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 has a molecular weight of 559.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139917712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).