[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone

C22H18F6N2O2 — CID 134793533

About [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone

[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (PubChem CID 134793533) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
• PubChem CID: 134793533
• Molecular Formula: C22H18F6N2O2
• Molecular Weight: 456.39 g/mol
• Exact Mass: 456.13
• IUPAC Name: [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
• InChI: InChI=1S/C22H18F6N2O2/c23-21(24,25)16-6-4-14(5-7-16)19(31)30-10-8-20(9-11-30)13-18(29-32-20)15-2-1-3-17(12-15)22(26,27)28/h1-7,12H,8-11,13H2
• InChIKey: HNEYVCKYXXADGI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.39
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?

The IUPAC name of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (CID 134793533) is [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?

The canonical SMILES for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.

What is the InChIKey of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?

The InChIKey is HNEYVCKYXXADGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c23-21(24,25)16-6-4-14(5-7-16)19(31)30-10-8-20(9-11-30)13-18(29-32-20)15-2-1-3-17(12-15)22(26,27)28/h1-7,12H,8-11,13H2.

What are the key properties of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?

[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone has a molecular weight of 456.39 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is sourced from PubChem (CID 134793533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).