3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C16H19F3N6O4 — CID 154886014

IUPAC3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCc1cn(C2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C14H18N6O2.C2HF3O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14;3-2(4,5)1(6)7/h1,6-7,10,12H,2-5,8-9H2,(H,21,22);(H,6,7)
InChIKeyGDOPLWKIKZHHIF-UHFFFAOYSA-N
MW416.36 g/mol
LogP1.56
Rot. Bonds5

About 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 154886014) has the molecular formula C16H19F3N6O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID154886014
Molecular FormulaC16H19F3N6O4
Molecular Weight416.36 g/mol
Exact Mass416.14
IUPAC Name3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCc1cn(C2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C14H18N6O2.C2HF3O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14;3-2(4,5)1(6)7/h1,6-7,10,12H,2-5,8-9H2,(H,21,22);(H,6,7)
InChIKeyGDOPLWKIKZHHIF-UHFFFAOYSA-N
XLogP1.56
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Imidazo(1,2-a)pyrimidine-2-propanoic acid
CID 42647350
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 155551145
3-[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154884617
4-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
CID 155778399
3-{1-[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 28310054
3-{1-[1-(2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 29208441
3-{Imidazo[1,2-a]pyrimidin-3-yl}propanoic acid
CID 82603775
3-[1-(Pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460617
3-[1-[2-Oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460899
3-[1-(Imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460980
2-Amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588959
3-(1-Pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588962

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 154886014) is 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCc1cn(C2CCN(c3ncccn3)CC2)nn1.
What is the InChIKey of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GDOPLWKIKZHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2.C2HF3O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14;3-2(4,5)1(6)7/h1,6-7,10,12H,2-5,8-9H2,(H,21,22);(H,6,7).
What are the key properties of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 416.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).