2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane

C17H28F3N3O2 — CID 170592101

IUPAC2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
SMILESCC.CCCCC1=NC2(CCN(C(=O)CC(F)(F)F)CC2)C(=O)N1C
InChIInChI=1S/C15H22F3N3O2.C2H6/c1-3-4-5-11-19-14(13(23)20(11)2)6-8-21(9-7-14)12(22)10-15(16,17)18;1-2/h3-10H2,1-2H3;1-2H3
InChIKeyLGBDYPDVONIAQA-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.39
Rot. Bonds4

About 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane

2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane (PubChem CID 170592101) has the molecular formula C17H28F3N3O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane.

Molecular Properties

Compound Name2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
PubChem CID170592101
Molecular FormulaC17H28F3N3O2
Molecular Weight363.42 g/mol
Exact Mass363.21
IUPAC Name2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
SMILESCC.CCCCC1=NC2(CCN(C(=O)CC(F)(F)F)CC2)C(=O)N1C
InChIInChI=1S/C15H22F3N3O2.C2H6/c1-3-4-5-11-19-14(13(23)20(11)2)6-8-21(9-7-14)12(22)10-15(16,17)18;1-2/h3-10H2,1-2H3;1-2H3
InChIKeyLGBDYPDVONIAQA-UHFFFAOYSA-N
XLogP3.39
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.39
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-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
9-(1-Fluorocyclopropanecarbonyl)-3-propan-2-yl-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592401

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The IUPAC name of 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane (CID 170592101) is 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane.
What is the SMILES notation for 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The canonical SMILES for 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane is CC.CCCCC1=NC2(CCN(C(=O)CC(F)(F)F)CC2)C(=O)N1C.
What is the InChIKey of 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The InChIKey is LGBDYPDVONIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2.C2H6/c1-3-4-5-11-19-14(13(23)20(11)2)6-8-21(9-7-14)12(22)10-15(16,17)18;1-2/h3-10H2,1-2H3;1-2H3.
What are the key properties of 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane has a molecular weight of 363.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane is sourced from PubChem (CID 170592101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).