8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H21F3N4O4 — CID 122516876

About 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 122516876) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 122516876
• Molecular Formula: C21H21F3N4O4
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.15
• IUPAC Name: 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: NCc1cc(Oc2cccc(C(=O)N3CCC4(CC3)CNC(=O)O4)c2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C21H21F3N4O4/c22-21(23,24)16-8-13(11-25)9-17(27-16)31-15-3-1-2-14(10-15)18(29)28-6-4-20(5-7-28)12-26-19(30)32-20/h1-3,8-10H,4-7,11-12,25H2,(H,26,30)
• InChIKey: NRLQBVLOUUPAMI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 122516876) is 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is NCc1cc(Oc2cccc(C(=O)N3CCC4(CC3)CNC(=O)O4)c2)nc(C(F)(F)F)c1.

What is the InChIKey of 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is NRLQBVLOUUPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-21(23,24)16-8-13(11-25)9-17(27-16)31-15-3-1-2-14(10-15)18(29)28-6-4-20(5-7-28)12-26-19(30)32-20/h1-3,8-10H,4-7,11-12,25H2,(H,26,30).

What are the key properties of 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 450.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 122516876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).