[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate

C25H28F3N3O3 — CID 91489585

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate (PubChem CID 91489585) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

• Compound Name: [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate
• PubChem CID: 91489585
• Molecular Formula: C25H28F3N3O3
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.21
• IUPAC Name: [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate
• SMILES: CC(C)(C)c1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
• InChI: InChI=1S/C25H28F3N3O3/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)33-31-14-12-24(13-15-31)16-21(30-34-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32)
• InChIKey: GJDJWXKSTALYMW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate (CID 91489585) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate.

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

The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate is CC(C)(C)c1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.

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

The InChIKey is GJDJWXKSTALYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)33-31-14-12-24(13-15-31)16-21(30-34-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32).

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 475.51 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 91489585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).