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

C21H26F3N3O2 — CID 24995852

IUPACN-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2
InChIInChI=1S/C21H26F3N3O2/c1-2-3-13-25-17(28)14-27-19(29)18(26-20(27)11-5-4-6-12-20)15-7-9-16(10-8-15)21(22,23)24/h7-10H,2-6,11-14H2,1H3,(H,25,28)
InChIKeyHYAODTDCVKKMAH-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.91
Rot. Bonds6

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

N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide (PubChem CID 24995852) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
PubChem CID24995852
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC NameN-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2
InChIInChI=1S/C21H26F3N3O2/c1-2-3-13-25-17(28)14-27-19(29)18(26-20(27)11-5-4-6-12-20)15-7-9-16(10-8-15)21(22,23)24/h7-10H,2-6,11-14H2,1H3,(H,25,28)
InChIKeyHYAODTDCVKKMAH-UHFFFAOYSA-N
XLogP3.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
The IUPAC name of N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide (CID 24995852) is N-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-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide is CCCCNC(=O)CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2.
What is the InChIKey of N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
The InChIKey is HYAODTDCVKKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-2-3-13-25-17(28)14-27-19(29)18(26-20(27)11-5-4-6-12-20)15-7-9-16(10-8-15)21(22,23)24/h7-10H,2-6,11-14H2,1H3,(H,25,28).
What are the key properties of N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide?
N-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, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide is sourced from PubChem (CID 24995852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).