2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane

C18H30F3N3O2 — CID 170592112

IUPAC2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane
SMILESCCC.CCCCC1=NC2(CCCN(C(=O)CC(F)(F)F)C2)C(=O)N1C
InChIInChI=1S/C15H22F3N3O2.C3H8/c1-3-4-6-11-19-14(13(23)20(11)2)7-5-8-21(10-14)12(22)9-15(16,17)18;1-3-2/h3-10H2,1-2H3;3H2,1-2H3
InChIKeyFFWXQQHJCUVTDP-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.78
Rot. Bonds4

About 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane

2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane (PubChem CID 170592112) has the molecular formula C18H30F3N3O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane.

Molecular Properties

Compound Name2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane
PubChem CID170592112
Molecular FormulaC18H30F3N3O2
Molecular Weight377.45 g/mol
Exact Mass377.23
IUPAC Name2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane
SMILESCCC.CCCCC1=NC2(CCCN(C(=O)CC(F)(F)F)C2)C(=O)N1C
InChIInChI=1S/C15H22F3N3O2.C3H8/c1-3-4-6-11-19-14(13(23)20(11)2)7-5-8-21(10-14)12(22)9-15(16,17)18;1-3-2/h3-10H2,1-2H3;3H2,1-2H3
InChIKeyFFWXQQHJCUVTDP-UHFFFAOYSA-N
XLogP3.78
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-Ethyl-9-(1-fluorocyclopentanecarbonyl)-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592133
2-Butyl-8-(3,3-difluorocyclobutanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592339
2-Butyl-9-(1-fluorocyclopentanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592381
9-(1-Fluorocyclopropanecarbonyl)-3-propan-2-yl-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592401
2-Butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592402
2-Butyl-8-(2,2-difluoropropanoyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592433

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane?
The IUPAC name of 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane (CID 170592112) is 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane.
What is the SMILES notation for 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane?
The canonical SMILES for 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane is CCC.CCCCC1=NC2(CCCN(C(=O)CC(F)(F)F)C2)C(=O)N1C.
What is the InChIKey of 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane?
The InChIKey is FFWXQQHJCUVTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2.C3H8/c1-3-4-6-11-19-14(13(23)20(11)2)7-5-8-21(10-14)12(22)9-15(16,17)18;1-3-2/h3-10H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane?
2-butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane has a molecular weight of 377.45 g/mol, XLogP of 3.78, 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-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane is sourced from PubChem (CID 170592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).