3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol

C21H23FN4O — CID 118173363

IUPAC3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(Cc4cccc(F)c4)nn3)CC2)c1
InChIInChI=1S/C21H23FN4O/c22-19-5-1-3-16(11-19)13-26-15-20(23-24-26)14-25-9-7-17(8-10-25)18-4-2-6-21(27)12-18/h1-6,11-12,15,17,27H,7-10,13-14H2
InChIKeyPOSRMYLZDWVPJH-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.55
Rot. Bonds5

About 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol

3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol (PubChem CID 118173363) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
PubChem CID118173363
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(Cc4cccc(F)c4)nn3)CC2)c1
InChIInChI=1S/C21H23FN4O/c22-19-5-1-3-16(11-19)13-26-15-20(23-24-26)14-25-9-7-17(8-10-25)18-4-2-6-21(27)12-18/h1-6,11-12,15,17,27H,7-10,13-14H2
InChIKeyPOSRMYLZDWVPJH-UHFFFAOYSA-N
XLogP3.55
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol (CID 118173363) is 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol is Oc1cccc(C2CCN(Cc3cn(Cc4cccc(F)c4)nn3)CC2)c1.
What is the InChIKey of 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The InChIKey is POSRMYLZDWVPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-5-1-3-16(11-19)13-26-15-20(23-24-26)14-25-9-7-17(8-10-25)18-4-2-6-21(27)12-18/h1-6,11-12,15,17,27H,7-10,13-14H2.
What are the key properties of 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol has a molecular weight of 366.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 118173363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).