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

C21H22ClF3N4O4 — CID 137353389

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

8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 137353389) has the molecular formula C21H22ClF3N4O4 and a molecular weight of 486.88 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;hydrochloride.

Molecular Properties

• Compound Name: 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
• PubChem CID: 137353389
• Molecular Formula: C21H22ClF3N4O4
• Molecular Weight: 486.88 g/mol
• Exact Mass: 486.13
• IUPAC Name: 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
• SMILES: Cl.NCc1cc(Oc2cccc(C(=O)N3CCC4(CC3)CNC(=O)O4)c2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C21H21F3N4O4.ClH/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);1H
• InChIKey: HMEQKZJXEMBDEX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.88
LogP ≤ 5	3.49
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;hydrochloride?

The IUPAC name of 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 137353389) is 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

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;hydrochloride?

The canonical SMILES for 8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is Cl.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;hydrochloride?

The InChIKey is HMEQKZJXEMBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4.ClH/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);1H.

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;hydrochloride?

8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 486.88 g/mol, XLogP of 3.49, 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;hydrochloride is sourced from PubChem (CID 137353389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).