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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Related Compounds

4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777739
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
4-[4-[3-(4-Pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
CID 162645254
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
2-[4-(4-Fluorophenoxy)phenyl]-6-methyl-4-(2-piperidin-1-ylethoxy)pyridine
CID 10179509
1-[2-[4-[2-[5-(4-Chlorophenyl)pyridin-2-yl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 11504274
2-[3-(Pyridin-2-ylmethoxy)phenyl]heptan-2-ol
CID 14349154
1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57404021
Diethyl-(2-{4-[5-(4-methoxy-phenyl)-pyridin-2-ylethynyl]-phenoxy}-ethyl)-amine
CID 59835766
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745

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).