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

C22H25F3N4O4 — CID 154888404

IUPAC[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(CN3CCC(n4cc(CO)nn4)CC3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-26-20-5-4-16-10-15(2-3-17(16)11-20)12-23-8-6-19(7-9-23)24-13-18(14-25)21-22-24;3-2(4,5)1(6)7/h2-5,10-11,13,19,25H,6-9,12,14H2,1H3;(H,6,7)
InChIKeyVACUDTIZDZKMBI-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.40
Rot. Bonds5

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

[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154888404) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154888404
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(CN3CCC(n4cc(CO)nn4)CC3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-26-20-5-4-16-10-15(2-3-17(16)11-20)12-23-8-6-19(7-9-23)24-13-18(14-25)21-22-24;3-2(4,5)1(6)7/h2-5,10-11,13,19,25H,6-9,12,14H2,1H3;(H,6,7)
InChIKeyVACUDTIZDZKMBI-UHFFFAOYSA-N
XLogP3.40
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154888404) is [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is COc1ccc2cc(CN3CCC(n4cc(CO)nn4)CC3)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is VACUDTIZDZKMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-26-20-5-4-16-10-15(2-3-17(16)11-20)12-23-8-6-19(7-9-23)24-13-18(14-25)21-22-24;3-2(4,5)1(6)7/h2-5,10-11,13,19,25H,6-9,12,14H2,1H3;(H,6,7).
What are the key properties of [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).