3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole

C25H22F3N3O6 — CID 86579378

IUPAC3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1
InChIInChI=1S/C25H22F3N3O6/c26-25(27,28)36-20-7-5-18(6-8-20)34-19-11-13-30(14-12-19)17-3-1-16(2-4-17)23-15-21(29-37-23)22-9-10-24(35-22)31(32)33/h1-10,19,23H,11-15H2
InChIKeyGYNRFDGQBRANSH-UHFFFAOYSA-N
MW517.46 g/mol
LogP6.00
Rot. Bonds7

About 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole

3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 86579378) has the molecular formula C25H22F3N3O6 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID86579378
Molecular FormulaC25H22F3N3O6
Molecular Weight517.46 g/mol
Exact Mass517.15
IUPAC Name3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1
InChIInChI=1S/C25H22F3N3O6/c26-25(27,28)36-20-7-5-18(6-8-20)34-19-11-13-30(14-12-19)17-3-1-16(2-4-17)23-15-21(29-37-23)22-9-10-24(35-22)31(32)33/h1-10,19,23H,11-15H2
InChIKeyGYNRFDGQBRANSH-UHFFFAOYSA-N
XLogP6.00
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole (CID 86579378) is 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1.
What is the InChIKey of 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is GYNRFDGQBRANSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O6/c26-25(27,28)36-20-7-5-18(6-8-20)34-19-11-13-30(14-12-19)17-3-1-16(2-4-17)23-15-21(29-37-23)22-9-10-24(35-22)31(32)33/h1-10,19,23H,11-15H2.
What are the key properties of 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole?
3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 517.46 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 86579378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).