2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C21H23F3N2O3 — CID 163506930

About 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 163506930) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
• PubChem CID: 163506930
• Molecular Formula: C21H23F3N2O3
• Molecular Weight: 408.42 g/mol
• Exact Mass: 408.17
• IUPAC Name: 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
• SMILES: O=C1NC2(CO1)CC(C(=O)N1CC3(CCC(c4ccc(C(F)(F)F)cc4)C3)C1)C2
• InChI: InChI=1S/C21H23F3N2O3/c22-21(23,24)16-3-1-13(2-4-16)14-5-6-19(7-14)10-26(11-19)17(27)15-8-20(9-15)12-29-18(28)25-20/h1-4,14-15H,5-12H2,(H,25,28)
• InChIKey: CZIFDIHMNKXRSH-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.42
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?

The IUPAC name of 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 163506930) is 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CC3(CCC(c4ccc(C(F)(F)F)cc4)C3)C1)C2.

What is the InChIKey of 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?

The InChIKey is CZIFDIHMNKXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)16-3-1-13(2-4-16)14-5-6-19(7-14)10-26(11-19)17(27)15-8-20(9-15)12-29-18(28)25-20/h1-4,14-15H,5-12H2,(H,25,28).

What are the key properties of 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?

2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 408.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 163506930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).