2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 154884873

IUPAC2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCc1cn(CC2CCN(Cc3ccoc3)CC2)nn1
InChIInChI=1S/C15H22N4O2.C2HF3O2/c20-7-3-15-11-19(17-16-15)10-13-1-5-18(6-2-13)9-14-4-8-21-12-14;3-2(4,5)1(6)7/h4,8,11-13,20H,1-3,5-7,9-10H2;(H,6,7)
InChIKeyRIBHKLCWBMQUJN-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.95
Rot. Bonds6

About 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154884873) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154884873
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCc1cn(CC2CCN(Cc3ccoc3)CC2)nn1
InChIInChI=1S/C15H22N4O2.C2HF3O2/c20-7-3-15-11-19(17-16-15)10-13-1-5-18(6-2-13)9-14-4-8-21-12-14;3-2(4,5)1(6)7/h4,8,11-13,20H,1-3,5-7,9-10H2;(H,6,7)
InChIKeyRIBHKLCWBMQUJN-UHFFFAOYSA-N
XLogP1.95
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154884873) is 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCc1cn(CC2CCN(Cc3ccoc3)CC2)nn1.
What is the InChIKey of 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is RIBHKLCWBMQUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c20-7-3-15-11-19(17-16-15)10-13-1-5-18(6-2-13)9-14-4-8-21-12-14;3-2(4,5)1(6)7/h4,8,11-13,20H,1-3,5-7,9-10H2;(H,6,7).
What are the key properties of 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).