4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile

C28H28F2N2O2 — CID 14407100

IUPAC4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H28F2N2O2/c29-25-8-4-22(5-9-25)28(33,23-6-10-26(30)11-7-23)24-14-17-32(18-15-24)16-1-19-34-27-12-2-21(20-31)3-13-27/h2-13,24,33H,1,14-19H2
InChIKeyVHNHDYOULIPPPD-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.25
Rot. Bonds8

About 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 14407100) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID14407100
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H28F2N2O2/c29-25-8-4-22(5-9-25)28(33,23-6-10-26(30)11-7-23)24-14-17-32(18-15-24)16-1-19-34-27-12-2-21(20-31)3-13-27/h2-13,24,33H,1,14-19H2
InChIKeyVHNHDYOULIPPPD-UHFFFAOYSA-N
XLogP5.25
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.25
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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Related Compounds

bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
5-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]pentyl N-methylcarbamate
CID 15042256
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile (CID 14407100) is 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is VHNHDYOULIPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-25-8-4-22(5-9-25)28(33,23-6-10-26(30)11-7-23)24-14-17-32(18-15-24)16-1-19-34-27-12-2-21(20-31)3-13-27/h2-13,24,33H,1,14-19H2.
What are the key properties of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 462.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 14407100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).