8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C30H37F3N2O — CID 90741246

About 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 90741246) has the molecular formula C30H37F3N2O and a molecular weight of 498.63 g/mol. Its IUPAC name is 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

• Compound Name: 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
• PubChem CID: 90741246
• Molecular Formula: C30H37F3N2O
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.29
• IUPAC Name: 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
• SMILES: C=C(C)C1=CC=C(C(C)N2C(=O)C(c3ccc(C(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)CC1
• InChI: InChI=1S/C30H37F3N2O/c1-19(2)21-7-9-22(10-8-21)20(3)35-27(36)26(23-11-13-25(14-12-23)30(31,32)33)34-29(35)17-15-24(16-18-29)28(4,5)6/h7,9,11-14,20,24H,1,8,10,15-18H2,2-6H3
• InChIKey: ZCPBQTLILSLRBE-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?

The IUPAC name of 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 90741246) is 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

What is the SMILES notation for 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?

The canonical SMILES for 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is C=C(C)C1=CC=C(C(C)N2C(=O)C(c3ccc(C(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)CC1.

What is the InChIKey of 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?

The InChIKey is ZCPBQTLILSLRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O/c1-19(2)21-7-9-22(10-8-21)20(3)35-27(36)26(23-11-13-25(14-12-23)30(31,32)33)34-29(35)17-15-24(16-18-29)28(4,5)6/h7,9,11-14,20,24H,1,8,10,15-18H2,2-6H3.

What are the key properties of 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?

8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 498.63 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 90741246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).