2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one

C17H26F3N3O2 — CID 170592402

IUPAC2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCN(C(=O)CC(F)(F)F)C2)C(=O)N1C(C)C
InChIInChI=1S/C17H26F3N3O2/c1-4-5-7-13-21-16(15(25)23(13)12(2)3)8-6-9-22(11-16)14(24)10-17(18,19)20/h12H,4-11H2,1-3H3
InChIKeyKBYIHXIJVFVMGS-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.14
Rot. Bonds5

About 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one

2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592402) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170592402
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCN(C(=O)CC(F)(F)F)C2)C(=O)N1C(C)C
InChIInChI=1S/C17H26F3N3O2/c1-4-5-7-13-21-16(15(25)23(13)12(2)3)8-6-9-22(11-16)14(24)10-17(18,19)20/h12H,4-11H2,1-3H3
InChIKeyKBYIHXIJVFVMGS-UHFFFAOYSA-N
XLogP3.14
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one (CID 170592402) is 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCCN(C(=O)CC(F)(F)F)C2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is KBYIHXIJVFVMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-4-5-7-13-21-16(15(25)23(13)12(2)3)8-6-9-22(11-16)14(24)10-17(18,19)20/h12H,4-11H2,1-3H3.
What are the key properties of 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 361.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).