3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C18H23F3N6O4 — CID 154884617

IUPAC3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(N2CCC(n3cc(CCC(=O)O)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-11-9-12(2)18-16(17-11)21-7-5-14(6-8-21)22-10-13(19-20-22)3-4-15(23)24;3-2(4,5)1(6)7/h9-10,14H,3-8H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyALMHANYXHYFUSB-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.18
Rot. Bonds5

About 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 154884617) has the molecular formula C18H23F3N6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID154884617
Molecular FormulaC18H23F3N6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(N2CCC(n3cc(CCC(=O)O)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-11-9-12(2)18-16(17-11)21-7-5-14(6-8-21)22-10-13(19-20-22)3-4-15(23)24;3-2(4,5)1(6)7/h9-10,14H,3-8H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyALMHANYXHYFUSB-UHFFFAOYSA-N
XLogP2.18
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154886014
1-[[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154887156
1-[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154887279
2-[4-[2-(3,5-Dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888065
1-[[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154890358
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-(5,7-Dimethylimidazo[1,2-a]pyrimidin-3-yl)propanoic acid
CID 83837004

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 154884617) is 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C)nc(N2CCC(n3cc(CCC(=O)O)nn3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ALMHANYXHYFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C2HF3O2/c1-11-9-12(2)18-16(17-11)21-7-5-14(6-8-21)22-10-13(19-20-22)3-4-15(23)24;3-2(4,5)1(6)7/h9-10,14H,3-8H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).