4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile

C27H28FN3O2 — CID 71777738

IUPAC4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIInChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2/t27-/m1/s1
InChIKeyYLADDJNCJBCBJE-HHHXNRCGSA-N
MW445.54 g/mol
LogP4.51
Rot. Bonds8

About 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 71777738) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID71777738
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIInChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2/t27-/m1/s1
InChIKeyYLADDJNCJBCBJE-HHHXNRCGSA-N
XLogP4.51
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.51
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-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile (CID 71777738) is 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is YLADDJNCJBCBJE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2/t27-/m1/s1.
What are the key properties of 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 445.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 71777738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).