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

C26H29F3N2O — CID 58353257

IUPAC4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H29F3N2O/c1-24(2,3)20-12-14-25(15-13-20)30-22(19-10-7-11-21(16-19)26(27,28)29)23(32)31(25)17-18-8-5-4-6-9-18/h4-11,16,20H,12-15,17H2,1-3H3
InChIKeyGIQPUJZFMFQWEO-UHFFFAOYSA-N
MW442.53 g/mol
LogP6.47
Rot. Bonds3

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

4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 58353257) has the molecular formula C26H29F3N2O and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID58353257
Molecular FormulaC26H29F3N2O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H29F3N2O/c1-24(2,3)20-12-14-25(15-13-20)30-22(19-10-7-11-21(16-19)26(27,28)29)23(32)31(25)17-18-8-5-4-6-9-18/h4-11,16,20H,12-15,17H2,1-3H3
InChIKeyGIQPUJZFMFQWEO-UHFFFAOYSA-N
XLogP6.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 58353257) is 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is GIQPUJZFMFQWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O/c1-24(2,3)20-12-14-25(15-13-20)30-22(19-10-7-11-21(16-19)26(27,28)29)23(32)31(25)17-18-8-5-4-6-9-18/h4-11,16,20H,12-15,17H2,1-3H3.
What are the key properties of 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 442.53 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 58353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).