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

C19H23F3N2O — CID 58353451

IUPAC8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2
InChIInChI=1S/C19H23F3N2O/c1-17(2,3)13-7-9-18(10-8-13)23-15(16(25)24-18)12-5-4-6-14(11-12)19(20,21)22/h4-6,11,13H,7-10H2,1-3H3,(H,24,25)
InChIKeyYOUNMMYEEJUBJO-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.56
Rot. Bonds1

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

8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58353451) has the molecular formula C19H23F3N2O and a molecular weight of 352.40 g/mol. Its IUPAC name is 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58353451
Molecular FormulaC19H23F3N2O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2
InChIInChI=1S/C19H23F3N2O/c1-17(2,3)13-7-9-18(10-8-13)23-15(16(25)24-18)12-5-4-6-14(11-12)19(20,21)22/h4-6,11,13H,7-10H2,1-3H3,(H,24,25)
InChIKeyYOUNMMYEEJUBJO-UHFFFAOYSA-N
XLogP4.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one (CID 58353451) is 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2.
What is the InChIKey of 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YOUNMMYEEJUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O/c1-17(2,3)13-7-9-18(10-8-13)23-15(16(25)24-18)12-5-4-6-14(11-12)19(20,21)22/h4-6,11,13H,7-10H2,1-3H3,(H,24,25).
What are the key properties of 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one?
8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 352.40 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58353451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).