3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C21H19F4N3O4 — CID 166277453

IUPAC3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(Oc2ccc(CN3CCC(c4ccon4)C3)cn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3O2.C2HF3O2/c20-16-2-4-17(5-3-16)25-19-6-1-14(11-21-19)12-23-9-7-15(13-23)18-8-10-24-22-18;3-2(4,5)1(6)7/h1-6,8,10-11,15H,7,9,12-13H2;(H,6,7)
InChIKeySQPFJMXZZPIZKM-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.62
Rot. Bonds5

About 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 166277453) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID166277453
Molecular FormulaC21H19F4N3O4
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(Oc2ccc(CN3CCC(c4ccon4)C3)cn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3O2.C2HF3O2/c20-16-2-4-17(5-3-16)25-19-6-1-14(11-21-19)12-23-9-7-15(13-23)18-8-10-24-22-18;3-2(4,5)1(6)7/h1-6,8,10-11,15H,7,9,12-13H2;(H,6,7)
InChIKeySQPFJMXZZPIZKM-UHFFFAOYSA-N
XLogP4.62
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 166277453) is 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid is Fc1ccc(Oc2ccc(CN3CCC(c4ccon4)C3)cn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is SQPFJMXZZPIZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2.C2HF3O2/c20-16-2-4-17(5-3-16)25-19-6-1-14(11-21-19)12-23-9-7-15(13-23)18-8-10-24-22-18;3-2(4,5)1(6)7/h1-6,8,10-11,15H,7,9,12-13H2;(H,6,7).
What are the key properties of 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 453.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166277453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).