10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione

C22H21F3N2O6 — CID 142656778

About 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione

10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione (PubChem CID 142656778) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione.

Molecular Properties

• Compound Name: 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
• PubChem CID: 142656778
• Molecular Formula: C22H21F3N2O6
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.14
• IUPAC Name: 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
• SMILES: O=C1OC2(CC(CCc3ccccc3OC(F)(F)F)CCN2Cc2ccc[nH]c2=O)OC1=O
• InChI: InChI=1S/C22H21F3N2O6/c23-22(24,25)31-17-6-2-1-4-15(17)8-7-14-9-11-27(13-16-5-3-10-26-18(16)28)21(12-14)32-19(29)20(30)33-21/h1-6,10,14H,7-9,11-13H2,(H,26,28)
• InChIKey: CUMQICBKOSPAOW-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?

The IUPAC name of 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione (CID 142656778) is 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione.

What is the SMILES notation for 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?

The canonical SMILES for 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione is O=C1OC2(CC(CCc3ccccc3OC(F)(F)F)CCN2Cc2ccc[nH]c2=O)OC1=O.

What is the InChIKey of 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?

The InChIKey is CUMQICBKOSPAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6/c23-22(24,25)31-17-6-2-1-4-15(17)8-7-14-9-11-27(13-16-5-3-10-26-18(16)28)21(12-14)32-19(29)20(30)33-21/h1-6,10,14H,7-9,11-13H2,(H,26,28).

What are the key properties of 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?

10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione has a molecular weight of 466.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2-oxo-1H-pyridin-3-yl)methyl]-7-[2-[2-(trifluoromethoxy)phenyl]ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione is sourced from PubChem (CID 142656778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).