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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Related Compounds

CID 58352836
CID 58352836
CID 53029519
CID 53029519
CID 53029525
CID 53029525
CID 53029527
CID 53029527
CID 53029534
CID 53029534
CID 53029545
CID 53029545
CID 53029553
CID 53029553
CID 20962354
CID 20962354
CID 53029510
CID 53029510
CID 53029520
CID 53029520
CID 53029528
CID 53029528
CID 145921660
CID 145921660

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).