N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide

C21H26F3N3O2 — CID 24995853

IUPACN-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2
InChIInChI=1S/C21H26F3N3O2/c1-19(2,3)25-16(28)13-27-18(29)17(26-20(27)11-5-4-6-12-20)14-7-9-15(10-8-14)21(22,23)24/h7-10H,4-6,11-13H2,1-3H3,(H,25,28)
InChIKeyVXBYRTWUILRMHF-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.91
Rot. Bonds3

About N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide

N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide (PubChem CID 24995853) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
PubChem CID24995853
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC NameN-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2
InChIInChI=1S/C21H26F3N3O2/c1-19(2,3)25-16(28)13-27-18(29)17(26-20(27)11-5-4-6-12-20)14-7-9-15(10-8-14)21(22,23)24/h7-10H,4-6,11-13H2,1-3H3,(H,25,28)
InChIKeyVXBYRTWUILRMHF-UHFFFAOYSA-N
XLogP3.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide (CID 24995853) is N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide is CC(C)(C)NC(=O)CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2.
What is the InChIKey of N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
The InChIKey is VXBYRTWUILRMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-19(2,3)25-16(28)13-27-18(29)17(26-20(27)11-5-4-6-12-20)14-7-9-15(10-8-14)21(22,23)24/h7-10H,4-6,11-13H2,1-3H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide has a molecular weight of 409.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide is sourced from PubChem (CID 24995853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).