2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H26F3N3O2 — CID 170592508

IUPAC2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1CC
InChIInChI=1S/C17H26F3N3O2/c1-3-5-6-13-21-16(15(25)23(13)4-2)9-11-22(12-10-16)14(24)7-8-17(18,19)20/h3-12H2,1-2H3
InChIKeyGPOJAUVFCFDBFQ-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.14
Rot. Bonds6

About 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592508) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170592508
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1CC
InChIInChI=1S/C17H26F3N3O2/c1-3-5-6-13-21-16(15(25)23(13)4-2)9-11-22(12-10-16)14(24)7-8-17(18,19)20/h3-12H2,1-2H3
InChIKeyGPOJAUVFCFDBFQ-UHFFFAOYSA-N
XLogP3.14
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,8-Dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90464617
2-Butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411849
2-Butyl-3-ethyl-8-(2-fluoro-2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592013
9-(Cyclopentanecarbonyl)-3-propan-2-yl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592042
2-Butyl-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
9-(Cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592091
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
CID 170592101
2-Butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane
CID 170592112
3-Ethyl-9-(1-fluorocyclopentanecarbonyl)-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592133
N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
CID 170592248
2-Butyl-8-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592255
2-Butyl-8-(3,3-difluorocyclobutanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592339

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170592508) is 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1CC.
What is the InChIKey of 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is GPOJAUVFCFDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-3-5-6-13-21-16(15(25)23(13)4-2)9-11-22(12-10-16)14(24)7-8-17(18,19)20/h3-12H2,1-2H3.
What are the key properties of 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 361.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).