3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol

C20H22FN5O — CID 118173597

IUPAC3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(Cc4cccc(F)n4)nn3)CC2)c1
InChIInChI=1S/C20H22FN5O/c21-20-6-2-4-17(22-20)13-26-14-18(23-24-26)12-25-9-7-15(8-10-25)16-3-1-5-19(27)11-16/h1-6,11,14-15,27H,7-10,12-13H2
InChIKeyLTEADZAYQWUXGE-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.95
Rot. Bonds5

About 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol

3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol (PubChem CID 118173597) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
PubChem CID118173597
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(Cc4cccc(F)n4)nn3)CC2)c1
InChIInChI=1S/C20H22FN5O/c21-20-6-2-4-17(22-20)13-26-14-18(23-24-26)12-25-9-7-15(8-10-25)16-3-1-5-19(27)11-16/h1-6,11,14-15,27H,7-10,12-13H2
InChIKeyLTEADZAYQWUXGE-UHFFFAOYSA-N
XLogP2.95
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol (CID 118173597) is 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol is Oc1cccc(C2CCN(Cc3cn(Cc4cccc(F)n4)nn3)CC2)c1.
What is the InChIKey of 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The InChIKey is LTEADZAYQWUXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-20-6-2-4-17(22-20)13-26-14-18(23-24-26)12-25-9-7-15(8-10-25)16-3-1-5-19(27)11-16/h1-6,11,14-15,27H,7-10,12-13H2.
What are the key properties of 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol has a molecular weight of 367.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 118173597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).