[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 154887006

IUPAC[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCN(Cc3ccc4c(c3)CCO4)CC2)nn1
InChIInChI=1S/C18H24N4O2.C2HF3O2/c23-13-17-12-22(20-19-17)11-14-3-6-21(7-4-14)10-15-1-2-18-16(9-15)5-8-24-18;3-2(4,5)1(6)7/h1-2,9,12,14,23H,3-8,10-11,13H2;(H,6,7)
InChIKeyVXMYHIXMQKJUDY-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.25
Rot. Bonds5

About [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154887006) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154887006
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCN(Cc3ccc4c(c3)CCO4)CC2)nn1
InChIInChI=1S/C18H24N4O2.C2HF3O2/c23-13-17-12-22(20-19-17)11-14-3-6-21(7-4-14)10-15-1-2-18-16(9-15)5-8-24-18;3-2(4,5)1(6)7/h1-2,9,12,14,23H,3-8,10-11,13H2;(H,6,7)
InChIKeyVXMYHIXMQKJUDY-UHFFFAOYSA-N
XLogP2.25
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426
[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 29024208
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887702
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole
CID 121208805
1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154891089
1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 45272120
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154887006) is [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cn(CC2CCN(Cc3ccc4c(c3)CCO4)CC2)nn1.
What is the InChIKey of [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is VXMYHIXMQKJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c23-13-17-12-22(20-19-17)11-14-3-6-21(7-4-14)10-15-1-2-18-16(9-15)5-8-24-18;3-2(4,5)1(6)7/h1-2,9,12,14,23H,3-8,10-11,13H2;(H,6,7).
What are the key properties of [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).