2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid

C15H19F3N6O3 — CID 167869704

IUPAC2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCc2cn(CC3CCCNC3)nn2)nc1
InChIInChI=1S/C13H18N6O.C2HF3O2/c1-3-11(7-14-4-1)8-19-9-12(17-18-19)10-20-13-15-5-2-6-16-13;3-2(4,5)1(6)7/h2,5-6,9,11,14H,1,3-4,7-8,10H2;(H,6,7)
InChIKeyFEMHJHBAFFPREU-UHFFFAOYSA-N
MW388.35 g/mol
LogP1.28
Rot. Bonds5

About 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid

2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 167869704) has the molecular formula C15H19F3N6O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID167869704
Molecular FormulaC15H19F3N6O3
Molecular Weight388.35 g/mol
Exact Mass388.15
IUPAC Name2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCc2cn(CC3CCCNC3)nn2)nc1
InChIInChI=1S/C13H18N6O.C2HF3O2/c1-3-11(7-14-4-1)8-19-9-12(17-18-19)10-20-13-15-5-2-6-16-13;3-2(4,5)1(6)7/h2,5-6,9,11,14H,1,3-4,7-8,10H2;(H,6,7)
InChIKeyFEMHJHBAFFPREU-UHFFFAOYSA-N
XLogP1.28
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid (CID 167869704) is 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OCc2cn(CC3CCCNC3)nn2)nc1.
What is the InChIKey of 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is FEMHJHBAFFPREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O.C2HF3O2/c1-3-11(7-14-4-1)8-19-9-12(17-18-19)10-20-13-15-5-2-6-16-13;3-2(4,5)1(6)7/h2,5-6,9,11,14H,1,3-4,7-8,10H2;(H,6,7).
What are the key properties of 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid?
2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 388.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167869704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).