2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one

C25H25F3N2O2 — CID 59872169

IUPAC2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one
SMILESCc1cc(C(=O)N2CCC3(CC2)C(=O)N(C)C=C3c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N2O2/c1-16-12-18(14-19(13-16)25(26,27)28)22(31)30-10-8-24(9-11-30)21(15-29(3)23(24)32)20-7-5-4-6-17(20)2/h4-7,12-15H,8-11H2,1-3H3
InChIKeyQMYKFVFMHQSYSP-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.06
Rot. Bonds2

About 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one

2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one (PubChem CID 59872169) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one
PubChem CID59872169
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one
SMILESCc1cc(C(=O)N2CCC3(CC2)C(=O)N(C)C=C3c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N2O2/c1-16-12-18(14-19(13-16)25(26,27)28)22(31)30-10-8-24(9-11-30)21(15-29(3)23(24)32)20-7-5-4-6-17(20)2/h4-7,12-15H,8-11H2,1-3H3
InChIKeyQMYKFVFMHQSYSP-UHFFFAOYSA-N
XLogP5.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one?
The IUPAC name of 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one (CID 59872169) is 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one.
What is the SMILES notation for 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one?
The canonical SMILES for 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one is Cc1cc(C(=O)N2CCC3(CC2)C(=O)N(C)C=C3c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one?
The InChIKey is QMYKFVFMHQSYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-16-12-18(14-19(13-16)25(26,27)28)22(31)30-10-8-24(9-11-30)21(15-29(3)23(24)32)20-7-5-4-6-17(20)2/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one?
2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one has a molecular weight of 442.48 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one is sourced from PubChem (CID 59872169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).