2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H25F4N3O5 — CID 155840784

About 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155840784) has the molecular formula C19H25F4N3O5 and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155840784
• Molecular Formula: C19H25F4N3O5
• Molecular Weight: 451.42 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: Fc1cnc(N2CC3(C2)OCCC3COCC2CCOCC2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24FN3O3.C2HF3O2/c18-15-7-19-16(20-8-15)21-11-17(12-21)14(3-6-24-17)10-23-9-13-1-4-22-5-2-13;3-2(4,5)1(6)7/h7-8,13-14H,1-6,9-12H2;(H,6,7)
• InChIKey: CBDMWXKCWYCHDX-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.42
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155840784) is 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC3(C2)OCCC3COCC2CCOCC2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is CBDMWXKCWYCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.C2HF3O2/c18-15-7-19-16(20-8-15)21-11-17(12-21)14(3-6-24-17)10-23-9-13-1-4-22-5-2-13;3-2(4,5)1(6)7/h7-8,13-14H,1-6,9-12H2;(H,6,7).

What are the key properties of 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 451.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).