5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate

C20H17F3N2O5 — CID 162324075

IUPAC5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=c1cc(-c2ccc(OC3CC(c4ccccc4)C3)[nH+]c2)o[nH]1
InChIInChI=1S/C18H16N2O3.C2HF3O2/c21-17-10-16(23-20-17)13-6-7-18(19-11-13)22-15-8-14(9-15)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-7,10-11,14-15H,8-9H2,(H,20,21);(H,6,7)
InChIKeyPJTQIBATFBPQDY-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.07
Rot. Bonds4

About 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate

5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate (PubChem CID 162324075) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate
PubChem CID162324075
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=c1cc(-c2ccc(OC3CC(c4ccccc4)C3)[nH+]c2)o[nH]1
InChIInChI=1S/C18H16N2O3.C2HF3O2/c21-17-10-16(23-20-17)13-6-7-18(19-11-13)22-15-8-14(9-15)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-7,10-11,14-15H,8-9H2,(H,20,21);(H,6,7)
InChIKeyPJTQIBATFBPQDY-UHFFFAOYSA-N
XLogP2.07
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate?
The IUPAC name of 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate (CID 162324075) is 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=c1cc(-c2ccc(OC3CC(c4ccccc4)C3)[nH+]c2)o[nH]1.
What is the InChIKey of 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate?
The InChIKey is PJTQIBATFBPQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C2HF3O2/c21-17-10-16(23-20-17)13-6-7-18(19-11-13)22-15-8-14(9-15)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-7,10-11,14-15H,8-9H2,(H,20,21);(H,6,7).
What are the key properties of 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate?
5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate has a molecular weight of 422.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-phenylcyclobutyl)oxypyridin-1-ium-3-yl]-1,2-oxazol-3-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 162324075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).