4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile

C27H32F2N2O2 — CID 73297278

IUPAC4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H32F2N2O2/c28-24-16-23(17-25(29)18-24)27(32,21-4-1-2-5-21)22-10-13-31(14-11-22)12-3-15-33-26-8-6-20(19-30)7-9-26/h6-9,16-18,21-22,32H,1-5,10-15H2
InChIKeyOAOHJPWUVQFOCX-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.40
Rot. Bonds8

About 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 73297278) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID73297278
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H32F2N2O2/c28-24-16-23(17-25(29)18-24)27(32,21-4-1-2-5-21)22-10-13-31(14-11-22)12-3-15-33-26-8-6-20(19-30)7-9-26/h6-9,16-18,21-22,32H,1-5,10-15H2
InChIKeyOAOHJPWUVQFOCX-UHFFFAOYSA-N
XLogP5.40
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile (CID 73297278) is 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is OAOHJPWUVQFOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c28-24-16-23(17-25(29)18-24)27(32,21-4-1-2-5-21)22-10-13-31(14-11-22)12-3-15-33-26-8-6-20(19-30)7-9-26/h6-9,16-18,21-22,32H,1-5,10-15H2.
What are the key properties of 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 454.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 73297278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).