(4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole

C16H16F3N3O5 — CID 146591550

IUPAC(4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
SMILES[O-][n+]1onc(CN2C[C@@H]3OCCO[C@@H]3C2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)26-11-3-1-10(2-4-11)15-12(20-27-22(15)23)7-21-8-13-14(9-21)25-6-5-24-13/h1-4,13-14H,5-9H2/t13-,14+
InChIKeyYQWOPYNFLYNULT-OKILXGFUSA-N
MW387.31 g/mol
LogP1.47
Rot. Bonds4

About (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole

(4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole (PubChem CID 146591550) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole.

Molecular Properties

Compound Name(4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
PubChem CID146591550
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name(4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
SMILES[O-][n+]1onc(CN2C[C@@H]3OCCO[C@@H]3C2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)26-11-3-1-10(2-4-11)15-12(20-27-22(15)23)7-21-8-13-14(9-21)25-6-5-24-13/h1-4,13-14H,5-9H2/t13-,14+
InChIKeyYQWOPYNFLYNULT-OKILXGFUSA-N
XLogP1.47
TPSA83.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
The IUPAC name of (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole (CID 146591550) is (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole.
What is the SMILES notation for (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
The canonical SMILES for (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole is [O-][n+]1onc(CN2C[C@@H]3OCCO[C@@H]3C2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
The InChIKey is YQWOPYNFLYNULT-OKILXGFUSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c17-16(18,19)26-11-3-1-10(2-4-11)15-12(20-27-22(15)23)7-21-8-13-14(9-21)25-6-5-24-13/h1-4,13-14H,5-9H2/t13-,14+.
What are the key properties of (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
(4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole has a molecular weight of 387.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole is sourced from PubChem (CID 146591550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).