1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid

C14H17F3N4O3 — CID 155849364

IUPAC1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC12CCCNC2
InChIInChI=1S/C12H16N4O.C2HF3O2/c17-11(10-2-6-14-9-15-10)16-7-4-12(16)3-1-5-13-8-12;3-2(4,5)1(6)7/h2,6,9,13H,1,3-5,7-8H2;(H,6,7)
InChIKeyQUTKLSSXLASEBW-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.08
Rot. Bonds1

About 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid

1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155849364) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155849364
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC12CCCNC2
InChIInChI=1S/C12H16N4O.C2HF3O2/c17-11(10-2-6-14-9-15-10)16-7-4-12(16)3-1-5-13-8-12;3-2(4,5)1(6)7/h2,6,9,13H,1,3-5,7-8H2;(H,6,7)
InChIKeyQUTKLSSXLASEBW-UHFFFAOYSA-N
XLogP1.08
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide
CID 95193160
N-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 95211930
(2-Amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
CID 67137685
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 89480974
Piperazin-1-yl-[2-(trifluoromethyl)pyrimidin-4-yl]methanone
CID 110833891
N-(4,4-difluorocyclohexyl)pyrimidine-4-carboxamide
CID 153940363
2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 155612825
1-(4-Carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
CID 162376350
2-chloro-N-[(3R)-3-fluoro-1-methylpiperidin-4-yl]pyrimidine-4-carboxamide
CID 162526842
2-chloro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrimidine-4-carboxamide
CID 162526958
2-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 166914753
2-(3,3,4-Trifluoropiperidin-1-yl)pyrimidine-4-carboxamide
CID 169090089

Frequently Asked Questions

What is the IUPAC name of 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155849364) is 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC12CCCNC2.
What is the InChIKey of 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QUTKLSSXLASEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.C2HF3O2/c17-11(10-2-6-14-9-15-10)16-7-4-12(16)3-1-5-13-8-12;3-2(4,5)1(6)7/h2,6,9,13H,1,3-5,7-8H2;(H,6,7).
What are the key properties of 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid?
1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 346.31 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazaspiro[3.5]nonan-1-yl(pyrimidin-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).