1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one

C21H26F2N2O5 — CID 25008010

About 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one

1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 25008010) has the molecular formula C21H26F2N2O5 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 25008010
• Molecular Formula: C21H26F2N2O5
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.18
• IUPAC Name: 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCCC(Oc2cc(C3=NOC4(CCOC4)C3)ccc2OC(F)F)C1
• InChI: InChI=1S/C21H26F2N2O5/c1-2-19(26)25-8-3-4-15(12-25)28-18-10-14(5-6-17(18)29-20(22)23)16-11-21(30-24-16)7-9-27-13-21/h5-6,10,15,20H,2-4,7-9,11-13H2,1H3
• InChIKey: NXTVNOKGNYDNBY-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 69.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one (CID 25008010) is 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(Oc2cc(C3=NOC4(CCOC4)C3)ccc2OC(F)F)C1.

What is the InChIKey of 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one?

The InChIKey is NXTVNOKGNYDNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O5/c1-2-19(26)25-8-3-4-15(12-25)28-18-10-14(5-6-17(18)29-20(22)23)16-11-21(30-24-16)7-9-27-13-21/h5-6,10,15,20H,2-4,7-9,11-13H2,1H3.

What are the key properties of 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one?

1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 424.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 25008010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).