[piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate

C11H13F3N4O2 — CID 91580910

IUPAC[piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(c1ccncn1)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)10(19)20-18(8-1-4-15-5-2-8)9-3-6-16-7-17-9/h3,6-8,15H,1-2,4-5H2
InChIKeyBBAHNTBIIGLPLT-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.06
Rot. Bonds3

About [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate

[piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 91580910) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate
PubChem CID91580910
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name[piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(c1ccncn1)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)10(19)20-18(8-1-4-15-5-2-8)9-3-6-16-7-17-9/h3,6-8,15H,1-2,4-5H2
InChIKeyBBAHNTBIIGLPLT-UHFFFAOYSA-N
XLogP1.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 49857015
2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155538988
2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine
CID 50959945
4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate
CID 117074193
2,2,2-trifluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 62491297
[(2-Amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate
CID 22285233
1-Pyrimidin-4-yl-piperidin-4-ylamine trifluoroacetate
CID 22394384
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidin-4-amine
CID 69072635
1-(2-Chloropyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 85963687
Pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 87223598
2,2,2-Trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
CID 87439900
[(1-Pyrimidin-4-ylpiperidin-4-yl)amino] 2,2,2-trifluoroacetate
CID 87516915

Frequently Asked Questions

What is the IUPAC name of [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate (CID 91580910) is [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate is O=C(ON(c1ccncn1)C1CCNCC1)C(F)(F)F.
What is the InChIKey of [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is BBAHNTBIIGLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)10(19)20-18(8-1-4-15-5-2-8)9-3-6-16-7-17-9/h3,6-8,15H,1-2,4-5H2.
What are the key properties of [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate?
[piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 290.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91580910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).