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

C27H31F3N2O — CID 58352926

IUPAC8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCc1ccc(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C27H31F3N2O/c1-18-8-10-19(11-9-18)17-32-24(33)23(20-6-5-7-22(16-20)27(28,29)30)31-26(32)14-12-21(13-15-26)25(2,3)4/h5-11,16,21H,12-15,17H2,1-4H3
InChIKeyWELPWKLQDDSTTH-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.78
Rot. Bonds3

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

8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 58352926) has the molecular formula C27H31F3N2O and a molecular weight of 456.55 g/mol. Its IUPAC name is 8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID58352926
Molecular FormulaC27H31F3N2O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCc1ccc(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C27H31F3N2O/c1-18-8-10-19(11-9-18)17-32-24(33)23(20-6-5-7-22(16-20)27(28,29)30)31-26(32)14-12-21(13-15-26)25(2,3)4/h5-11,16,21H,12-15,17H2,1-4H3
InChIKeyWELPWKLQDDSTTH-UHFFFAOYSA-N
XLogP6.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.78
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-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 58352926) is 8-tert-butyl-4-[(4-methylphenyl)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-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is Cc1ccc(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-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is WELPWKLQDDSTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O/c1-18-8-10-19(11-9-18)17-32-24(33)23(20-6-5-7-22(16-20)27(28,29)30)31-26(32)14-12-21(13-15-26)25(2,3)4/h5-11,16,21H,12-15,17H2,1-4H3.
What are the key properties of 8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
8-tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 456.55 g/mol, XLogP of 6.78, 3 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-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 58352926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).