9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C16H18F3N3O5 — CID 155838295

IUPAC9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(C(=O)c3ccncc3)CC2)CN1
InChIInChI=1S/C14H17N3O3.C2HF3O2/c18-12-9-20-14(10-16-12)3-7-17(8-4-14)13(19)11-1-5-15-6-2-11;3-2(4,5)1(6)7/h1-2,5-6H,3-4,7-10H2,(H,16,18);(H,6,7)
InChIKeyDBFAEHFOYLCZCA-UHFFFAOYSA-N
MW389.33 g/mol
LogP0.84
Rot. Bonds1

About 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155838295) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155838295
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(C(=O)c3ccncc3)CC2)CN1
InChIInChI=1S/C14H17N3O3.C2HF3O2/c18-12-9-20-14(10-16-12)3-7-17(8-4-14)13(19)11-1-5-15-6-2-11;3-2(4,5)1(6)7/h1-2,5-6H,3-4,7-10H2,(H,16,18);(H,6,7)
InChIKeyDBFAEHFOYLCZCA-UHFFFAOYSA-N
XLogP0.84
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;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

9-[4-(difluoromethoxy)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631631
9-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638587
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155830849
9-(1-oxo-2,3-dihydroindene-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162630313
9-(5-methoxypyrimidine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131686408
9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162637356
2-(5-chloropyridine-2-carbonyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 139598609
4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829009
1-methyl-1'-(pyridine-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155825279
8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155831091
[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171686108

Frequently Asked Questions

What is the IUPAC name of 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155838295) is 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(C(=O)c3ccncc3)CC2)CN1.
What is the InChIKey of 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DBFAEHFOYLCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.C2HF3O2/c18-12-9-20-14(10-16-12)3-7-17(8-4-14)13(19)11-1-5-15-6-2-11;3-2(4,5)1(6)7/h1-2,5-6H,3-4,7-10H2,(H,16,18);(H,6,7).
What are the key properties of 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 389.33 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).