[1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C18H25F3N6O3 — CID 154887854

IUPAC[1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCc1ncc(CN2CCC(Cn3cc(CO)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-2-16-17-7-14(8-18-16)9-21-5-3-13(4-6-21)10-22-11-15(12-23)19-20-22;3-2(4,5)1(6)7/h7-8,11,13,23H,2-6,9-10,12H2,1H3;(H,6,7)
InChIKeyJSYMSIKXWZJGEA-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.67
Rot. Bonds6

About [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154887854) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154887854
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name[1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCc1ncc(CN2CCC(Cn3cc(CO)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-2-16-17-7-14(8-18-16)9-21-5-3-13(4-6-21)10-22-11-15(12-23)19-20-22;3-2(4,5)1(6)7/h7-8,11,13,23H,2-6,9-10,12H2,1H3;(H,6,7)
InChIKeyJSYMSIKXWZJGEA-UHFFFAOYSA-N
XLogP1.67
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1-{[1-(2-methyl-5-propyl-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol
CID 29105639
1-(1-{[1-(2-methyl-5-propyl-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol trifluoroacetate (salt)
CID 45211277
[1-({1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol
CID 28641538
[1-[(3S)-1-(2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol
CID 164641682
(2-(1-(5-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)-2H-1,2,3-triazol-4-yl)methanol
CID 57708393
1-({1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 56711836
[1-[[1-[(3-Ethylimidazol-4-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154885211
1-[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887432
2-[1-[[1-[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888359
5-Methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154888460
1-[1-[[1-(6-Pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890037
[1-[[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890153

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154887854) is [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is CCc1ncc(CN2CCC(Cn3cc(CO)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is JSYMSIKXWZJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.C2HF3O2/c1-2-16-17-7-14(8-18-16)9-21-5-3-13(4-6-21)10-22-11-15(12-23)19-20-22;3-2(4,5)1(6)7/h7-8,11,13,23H,2-6,9-10,12H2,1H3;(H,6,7).
What are the key properties of [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).