[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C16H21F3N6O4 — CID 154890153

IUPAC[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(Cn3cc(CO)nn3)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6O2.C2HF3O2/c1-22-14-6-13(15-10-16-14)19-4-2-11(3-5-19)7-20-8-12(9-21)17-18-20;3-2(4,5)1(6)7/h6,8,10-11,21H,2-5,7,9H2,1H3;(H,6,7)
InChIKeyMEVNVEBNZIIRDD-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.12
Rot. Bonds5

About [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154890153) has the molecular formula C16H21F3N6O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154890153
Molecular FormulaC16H21F3N6O4
Molecular Weight418.38 g/mol
Exact Mass418.16
IUPAC Name[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(Cn3cc(CO)nn3)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6O2.C2HF3O2/c1-22-14-6-13(15-10-16-14)19-4-2-11(3-5-19)7-20-8-12(9-21)17-18-20;3-2(4,5)1(6)7/h6,8,10-11,21H,2-5,7,9H2,1H3;(H,6,7)
InChIKeyMEVNVEBNZIIRDD-UHFFFAOYSA-N
XLogP1.12
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol
CID 164638817
(1-{[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol
CID 28854477
1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885785
1-[1-[[1-(4-Methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 154886532
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
4-Methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154889633
4-[4-[[4-(Methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154890665
1-[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155828613
2-(1-{[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanol
CID 29026321
[(1-{[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]methylamine bis(trifluoroacetate)
CID 29086918
(1R)-1-[1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]ethanol
CID 30868634
(1S)-1-[1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]ethanol
CID 30868637

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154890153) is [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is COc1cc(N2CCC(Cn3cc(CO)nn3)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is MEVNVEBNZIIRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2.C2HF3O2/c1-22-14-6-13(15-10-16-14)19-4-2-11(3-5-19)7-20-8-12(9-21)17-18-20;3-2(4,5)1(6)7/h6,8,10-11,21H,2-5,7,9H2,1H3;(H,6,7).
What are the key properties of [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 418.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).