4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one

C13H20F3N3O — CID 138388229

IUPAC4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C1\NC(=O)N(CC(C)C)C12CCCC(C(F)(F)F)C2
InChIInChI=1S/C13H20F3N3O/c1-8(2)7-19-11(20)18-10(17)12(19)5-3-4-9(6-12)13(14,15)16/h8-9H,3-7H2,1-2H3,(H2,17,18,20)
InChIKeyWTLLJDHVBKUISW-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.14
Rot. Bonds2

About 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one

4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 138388229) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
PubChem CID138388229
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C1\NC(=O)N(CC(C)C)C12CCCC(C(F)(F)F)C2
InChIInChI=1S/C13H20F3N3O/c1-8(2)7-19-11(20)18-10(17)12(19)5-3-4-9(6-12)13(14,15)16/h8-9H,3-7H2,1-2H3,(H2,17,18,20)
InChIKeyWTLLJDHVBKUISW-UHFFFAOYSA-N
XLogP3.14
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one (CID 138388229) is 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one is [H]/N=C1\NC(=O)N(CC(C)C)C12CCCC(C(F)(F)F)C2.
What is the InChIKey of 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is WTLLJDHVBKUISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-8(2)7-19-11(20)18-10(17)12(19)5-3-4-9(6-12)13(14,15)16/h8-9H,3-7H2,1-2H3,(H2,17,18,20).
What are the key properties of 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 291.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 138388229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).