8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H24F4N2O4 — CID 118742848

IUPAC8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(N2CCC3(CC2)CC(OCc2cccnc2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O2.C2HF3O2/c21-17-3-5-18(6-4-17)23-10-7-20(8-11-23)12-19(15-25-20)24-14-16-2-1-9-22-13-16;3-2(4,5)1(6)7/h1-6,9,13,19H,7-8,10-12,14-15H2;(H,6,7)
InChIKeyGTUALFVJZKGZAY-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.20
Rot. Bonds4

About 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742848) has the molecular formula C22H24F4N2O4 and a molecular weight of 456.44 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742848
Molecular FormulaC22H24F4N2O4
Molecular Weight456.44 g/mol
Exact Mass456.17
IUPAC Name8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(N2CCC3(CC2)CC(OCc2cccnc2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O2.C2HF3O2/c21-17-3-5-18(6-4-17)23-10-7-20(8-11-23)12-19(15-25-20)24-14-16-2-1-9-22-13-16;3-2(4,5)1(6)7/h1-6,9,13,19H,7-8,10-12,14-15H2;(H,6,7)
InChIKeyGTUALFVJZKGZAY-UHFFFAOYSA-N
XLogP4.20
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742848) is 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Fc1ccc(N2CCC3(CC2)CC(OCc2cccnc2)CO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is GTUALFVJZKGZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2.C2HF3O2/c21-17-3-5-18(6-4-17)23-10-7-20(8-11-23)12-19(15-25-20)24-14-16-2-1-9-22-13-16;3-2(4,5)1(6)7/h1-6,9,13,19H,7-8,10-12,14-15H2;(H,6,7).
What are the key properties of 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).