N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid

C17H22F3N3O5 — CID 154885934

IUPACN-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC(C(=O)NCCCn2ccnc2)C2(CCCC2)O1
InChIInChI=1S/C15H21N3O3.C2HF3O2/c19-13-10-12(15(21-13)4-1-2-5-15)14(20)17-6-3-8-18-9-7-16-11-18;3-2(4,5)1(6)7/h7,9,11-12H,1-6,8,10H2,(H,17,20);(H,6,7)
InChIKeySZVRVMLPKZYIHG-UHFFFAOYSA-N
MW405.37 g/mol
LogP1.90
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid

N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154885934) has the molecular formula C17H22F3N3O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154885934
Molecular FormulaC17H22F3N3O5
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC(C(=O)NCCCn2ccnc2)C2(CCCC2)O1
InChIInChI=1S/C15H21N3O3.C2HF3O2/c19-13-10-12(15(21-13)4-1-2-5-15)14(20)17-6-3-8-18-9-7-16-11-18;3-2(4,5)1(6)7/h7,9,11-12H,1-6,8,10H2,(H,17,20);(H,6,7)
InChIKeySZVRVMLPKZYIHG-UHFFFAOYSA-N
XLogP1.90
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(1-methylpyrrol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 131927808
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639
4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628324
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
(3S)-1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94617423
N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid
CID 166235113
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
(1R,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124536386
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17310605
(4S)-3-(3-aminopropyl)-N-(3-imidazol-1-ylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851472

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154885934) is N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC(C(=O)NCCCn2ccnc2)C2(CCCC2)O1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SZVRVMLPKZYIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C2HF3O2/c19-13-10-12(15(21-13)4-1-2-5-15)14(20)17-6-3-8-18-9-7-16-11-18;3-2(4,5)1(6)7/h7,9,11-12H,1-6,8,10H2,(H,17,20);(H,6,7).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 405.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).