[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C18H20F3N5O4 — CID 154887702

IUPAC[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCCN(c3nc4ccccc4o3)C2)nn1
InChIInChI=1S/C16H19N5O2.C2HF3O2/c22-11-13-10-21(19-18-13)9-12-4-3-7-20(8-12)16-17-14-5-1-2-6-15(14)23-16;3-2(4,5)1(6)7/h1-2,5-6,10,12,22H,3-4,7-9,11H2;(H,6,7)
InChIKeyNGJAQWSNDZZQML-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.46
Rot. Bonds4

About [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154887702) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154887702
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCCN(c3nc4ccccc4o3)C2)nn1
InChIInChI=1S/C16H19N5O2.C2HF3O2/c22-11-13-10-21(19-18-13)9-12-4-3-7-20(8-12)16-17-14-5-1-2-6-15(14)23-16;3-2(4,5)1(6)7/h1-2,5-6,10,12,22H,3-4,7-9,11H2;(H,6,7)
InChIKeyNGJAQWSNDZZQML-UHFFFAOYSA-N
XLogP2.46
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154891493
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 62586348
2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116690760
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634
[1-[[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 45186762
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154887702) is [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cn(CC2CCCN(c3nc4ccccc4o3)C2)nn1.
What is the InChIKey of [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is NGJAQWSNDZZQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C2HF3O2/c22-11-13-10-21(19-18-13)9-12-4-3-7-20(8-12)16-17-14-5-1-2-6-15(14)23-16;3-2(4,5)1(6)7/h1-2,5-6,10,12,22H,3-4,7-9,11H2;(H,6,7).
What are the key properties of [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).