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

C22H20ClF3N2O2 — CID 134803493

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

2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (PubChem CID 134803493) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
• PubChem CID: 134803493
• Molecular Formula: C22H20ClF3N2O2
• Molecular Weight: 436.86 g/mol
• Exact Mass: 436.12
• IUPAC Name: 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
• SMILES: O=C(Cc1cccc(Cl)c1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
• InChI: InChI=1S/C22H20ClF3N2O2/c23-18-6-1-3-15(11-18)12-20(29)28-9-7-21(8-10-28)14-19(27-30-21)16-4-2-5-17(13-16)22(24,25)26/h1-6,11,13H,7-10,12,14H2
• InChIKey: NIDIQVBIRZFPFC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (CID 134803493) is 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

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

The canonical SMILES for 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.

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

The InChIKey is NIDIQVBIRZFPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c23-18-6-1-3-15(11-18)12-20(29)28-9-7-21(8-10-28)14-19(27-30-21)16-4-2-5-17(13-16)22(24,25)26/h1-6,11,13H,7-10,12,14H2.

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

2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone has a molecular weight of 436.86 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is sourced from PubChem (CID 134803493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).