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

C20H26F2N4O — CID 118173347

IUPAC3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1
InChIInChI=1S/C20H26F2N4O/c21-20(22)8-4-18(5-9-20)26-14-17(23-24-26)13-25-10-6-15(7-11-25)16-2-1-3-19(27)12-16/h1-3,12,14-15,18,27H,4-11,13H2
InChIKeyQUJDXAXROPXYJJ-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.11
Rot. Bonds4

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

3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol (PubChem CID 118173347) has the molecular formula C20H26F2N4O and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol
PubChem CID118173347
Molecular FormulaC20H26F2N4O
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1
InChIInChI=1S/C20H26F2N4O/c21-20(22)8-4-18(5-9-20)26-14-17(23-24-26)13-25-10-6-15(7-11-25)16-2-1-3-19(27)12-16/h1-3,12,14-15,18,27H,4-11,13H2
InChIKeyQUJDXAXROPXYJJ-UHFFFAOYSA-N
XLogP4.11
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol (CID 118173347) is 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol is Oc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1.
What is the InChIKey of 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol?
The InChIKey is QUJDXAXROPXYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O/c21-20(22)8-4-18(5-9-20)26-14-17(23-24-26)13-25-10-6-15(7-11-25)16-2-1-3-19(27)12-16/h1-3,12,14-15,18,27H,4-11,13H2.
What are the key properties of 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol?
3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol has a molecular weight of 376.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 118173347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).