[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone

C21H16F6N2O2 — CID 134790899

About [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone

[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone (PubChem CID 134790899) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
• PubChem CID: 134790899
• Molecular Formula: C21H16F6N2O2
• Molecular Weight: 442.36 g/mol
• Exact Mass: 442.11
• IUPAC Name: [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
• InChI: InChI=1S/C21H16F6N2O2/c22-20(23,24)15-6-4-13(5-7-15)18(30)29-9-8-19(12-29)11-17(28-31-19)14-2-1-3-16(10-14)21(25,26)27/h1-7,10H,8-9,11-12H2
• InChIKey: BOABPDUGLIFHJD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.36
LogP ≤ 5	5.13
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-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?

The IUPAC name of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone (CID 134790899) is [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone.

What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?

The canonical SMILES for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.

What is the InChIKey of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?

The InChIKey is BOABPDUGLIFHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c22-20(23,24)15-6-4-13(5-7-15)18(30)29-9-8-19(12-29)11-17(28-31-19)14-2-1-3-16(10-14)21(25,26)27/h1-7,10H,8-9,11-12H2.

What are the key properties of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?

[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone has a molecular weight of 442.36 g/mol, XLogP of 5.13, 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-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone is sourced from PubChem (CID 134790899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).