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

C21H29F3N6O3 — CID 154924325

IUPAC[1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3cnc(C4CCCCC4)nc3)CC2)nn1
InChIInChI=1S/C19H28N6O.C2HF3O2/c26-14-17-13-25(23-22-17)18-6-8-24(9-7-18)12-15-10-20-19(21-11-15)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h10-11,13,16,18,26H,1-9,12,14H2;(H,6,7)
InChIKeyDJZQFISGJQZWEM-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.08
Rot. Bonds5

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

[1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154924325) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154924325
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Name[1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3cnc(C4CCCCC4)nc3)CC2)nn1
InChIInChI=1S/C19H28N6O.C2HF3O2/c26-14-17-13-25(23-22-17)18-6-8-24(9-7-18)12-15-10-20-19(21-11-15)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h10-11,13,16,18,26H,1-9,12,14H2;(H,6,7)
InChIKeyDJZQFISGJQZWEM-UHFFFAOYSA-N
XLogP3.08
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2-(1-(5-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)-2H-1,2,3-triazol-4-yl)methanol
CID 57708393
5-[[4-(4-Cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154884429
1-[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887432
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154891449
[1-({1-[(2-ethyl-5-pyrimidinyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol
CID 28099402
(1-{1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol trifluoroacetate (salt)
CID 29151793
2-[3-[4-(Hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 138002977

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154924325) is [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3cnc(C4CCCCC4)nc3)CC2)nn1.
What is the InChIKey of [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is DJZQFISGJQZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.C2HF3O2/c26-14-17-13-25(23-22-17)18-6-8-24(9-7-18)12-15-10-20-19(21-11-15)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h10-11,13,16,18,26H,1-9,12,14H2;(H,6,7).
What are the key properties of [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 470.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).