8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C28H33F3N2O — CID 123756244

IUPAC8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCCc1ccc(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C28H33F3N2O/c1-5-19-9-11-20(12-10-19)18-33-25(34)24(21-7-6-8-23(17-21)28(29,30)31)32-27(33)15-13-22(14-16-27)26(2,3)4/h6-12,17,22H,5,13-16,18H2,1-4H3
InChIKeyRWCPUKVSNKTXRL-UHFFFAOYSA-N
MW470.58 g/mol
LogP7.03
Rot. Bonds4

About 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 123756244) has the molecular formula C28H33F3N2O and a molecular weight of 470.58 g/mol. Its IUPAC name is 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID123756244
Molecular FormulaC28H33F3N2O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCCc1ccc(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C28H33F3N2O/c1-5-19-9-11-20(12-10-19)18-33-25(34)24(21-7-6-8-23(17-21)28(29,30)31)32-27(33)15-13-22(14-16-27)26(2,3)4/h6-12,17,22H,5,13-16,18H2,1-4H3
InChIKeyRWCPUKVSNKTXRL-UHFFFAOYSA-N
XLogP7.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 123756244) is 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is CCc1ccc(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is RWCPUKVSNKTXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O/c1-5-19-9-11-20(12-10-19)18-33-25(34)24(21-7-6-8-23(17-21)28(29,30)31)32-27(33)15-13-22(14-16-27)26(2,3)4/h6-12,17,22H,5,13-16,18H2,1-4H3.
What are the key properties of 8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 470.58 g/mol, XLogP of 7.03, 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-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 123756244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).