4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile

C27H27F2N3O2 — CID 71777740

IUPAC4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)c3ccccn3)CC2)cc1
InChIInChI=1S/C27H27F2N3O2/c28-23-16-22(17-24(29)18-23)27(33,26-4-1-2-11-31-26)21-9-13-32(14-10-21)12-3-15-34-25-7-5-20(19-30)6-8-25/h1-2,4-8,11,16-18,21,33H,3,9-10,12-15H2
InChIKeyMAROXIQKKDROJK-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.65
Rot. Bonds8

About 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 71777740) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID71777740
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)c3ccccn3)CC2)cc1
InChIInChI=1S/C27H27F2N3O2/c28-23-16-22(17-24(29)18-23)27(33,26-4-1-2-11-31-26)21-9-13-32(14-10-21)12-3-15-34-25-7-5-20(19-30)6-8-25/h1-2,4-8,11,16-18,21,33H,3,9-10,12-15H2
InChIKeyMAROXIQKKDROJK-UHFFFAOYSA-N
XLogP4.65
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile (CID 71777740) is 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is MAROXIQKKDROJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-23-16-22(17-24(29)18-23)27(33,26-4-1-2-11-31-26)21-9-13-32(14-10-21)12-3-15-34-25-7-5-20(19-30)6-8-25/h1-2,4-8,11,16-18,21,33H,3,9-10,12-15H2.
What are the key properties of 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 463.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3,5-difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 71777740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).