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

C17H18F3N3O4 — CID 146591544

IUPAC(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILES[O-][n+]1onc(CN2CC[C@@H]3OCC[C@@H]3C2)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-3-1-2-11(8-13)16-14(21-27-23(16)24)10-22-6-4-15-12(9-22)5-7-25-15/h1-3,8,12,15H,4-7,9-10H2/t12-,15+/m1/s1
InChIKeyQHXQNLTYJFDEEK-DOMZBBRYSA-N
MW385.34 g/mol
LogP2.48
Rot. Bonds4

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

(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 146591544) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID146591544
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILES[O-][n+]1onc(CN2CC[C@@H]3OCC[C@@H]3C2)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-3-1-2-11(8-13)16-14(21-27-23(16)24)10-22-6-4-15-12(9-22)5-7-25-15/h1-3,8,12,15H,4-7,9-10H2/t12-,15+/m1/s1
InChIKeyQHXQNLTYJFDEEK-DOMZBBRYSA-N
XLogP2.48
TPSA74.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[4-(Difluoromethoxy)phenyl]-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524133
3-[4-(Difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524187
4-(4-Methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524333
3-(4-Methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 142354518
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524144
3-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524323
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591531
(3aR,6aS)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 146591542
(4aR,7aR)-6-[[5-oxido-4-[3-(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 146591549
(4aR,7aS)-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
4-(Azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591559
(4aR,7aS)-6-[[5-oxido-4-[3-(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 146591579

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 146591544) is (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is [O-][n+]1onc(CN2CC[C@@H]3OCC[C@@H]3C2)c1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is QHXQNLTYJFDEEK-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-3-1-2-11(8-13)16-14(21-27-23(16)24)10-22-6-4-15-12(9-22)5-7-25-15/h1-3,8,12,15H,4-7,9-10H2/t12-,15+/m1/s1.
What are the key properties of (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 385.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 146591544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).