N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C26H30F3N3O2 — CID 90917604

About N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90917604) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
• PubChem CID: 90917604
• Molecular Formula: C26H30F3N3O2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.23
• IUPAC Name: N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
• SMILES: Cc1cccc(C(C)(C)C)c1NC(=O)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
• InChI: InChI=1S/C26H30F3N3O2/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)32-14-12-25(13-15-32)16-21(31-34-25)18-8-10-19(11-9-18)26(27,28)29/h5-11,16,31H,12-15H2,1-4H3,(H,30,33)
• InChIKey: SPDCBPUSCXFSEV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?

The IUPAC name of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90917604) is N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

What is the SMILES notation for N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?

The canonical SMILES for N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is Cc1cccc(C(C)(C)C)c1NC(=O)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.

What is the InChIKey of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?

The InChIKey is SPDCBPUSCXFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)32-14-12-25(13-15-32)16-21(31-34-25)18-8-10-19(11-9-18)26(27,28)29/h5-11,16,31H,12-15H2,1-4H3,(H,30,33).

What are the key properties of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?

N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 6.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90917604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).