4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile

C21H15F4N3O2 — CID 122539621

IUPAC4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2)c(OCCCOc2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C21H15F4N3O2/c22-15-4-2-14(3-5-15)18-10-16(11-26)27-13-19(18)30-9-1-8-29-17-6-7-20(28-12-17)21(23,24)25/h2-7,10,12-13H,1,8-9H2
InChIKeyOKRFOEBUJUIOBE-UHFFFAOYSA-N
MW417.36 g/mol
LogP5.02
Rot. Bonds7

About 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile

4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile (PubChem CID 122539621) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile
PubChem CID122539621
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2)c(OCCCOc2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C21H15F4N3O2/c22-15-4-2-14(3-5-15)18-10-16(11-26)27-13-19(18)30-9-1-8-29-17-6-7-20(28-12-17)21(23,24)25/h2-7,10,12-13H,1,8-9H2
InChIKeyOKRFOEBUJUIOBE-UHFFFAOYSA-N
XLogP5.02
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pilavapadin
CID 118419773
4-(Pyridin-3-yloxy)benzonitrile
CID 43137984
3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777739
(R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777738
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]benzonitrile
CID 20744801
3-[(2S)-2-amino-3-phenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 20744808
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
(2S)-1-(benzyloxy)-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propan-2-amine
CID 10309109

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile (CID 122539621) is 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile is N#Cc1cc(-c2ccc(F)cc2)c(OCCCOc2ccc(C(F)(F)F)nc2)cn1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile?
The InChIKey is OKRFOEBUJUIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c22-15-4-2-14(3-5-15)18-10-16(11-26)27-13-19(18)30-9-1-8-29-17-6-7-20(28-12-17)21(23,24)25/h2-7,10,12-13H,1,8-9H2.
What are the key properties of 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile?
4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile has a molecular weight of 417.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 122539621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).