4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile

C30H26FN3O2 — CID 91199318

IUPAC4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(COc3ccc(F)cc3-c3cccc(N4CCCCC4)n3)cc2)cc1
InChIInChI=1S/C30H26FN3O2/c31-24-11-16-29(27(19-24)28-5-4-6-30(33-28)34-17-2-1-3-18-34)35-21-23-9-14-26(15-10-23)36-25-12-7-22(20-32)8-13-25/h4-16,19H,1-3,17-18,21H2
InChIKeyMRQUTUKFGAGPHE-UHFFFAOYSA-N
MW479.56 g/mol
LogP7.12
Rot. Bonds7

About 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile

4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile (PubChem CID 91199318) has the molecular formula C30H26FN3O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile
PubChem CID91199318
Molecular FormulaC30H26FN3O2
Molecular Weight479.56 g/mol
Exact Mass479.20
IUPAC Name4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(COc3ccc(F)cc3-c3cccc(N4CCCCC4)n3)cc2)cc1
InChIInChI=1S/C30H26FN3O2/c31-24-11-16-29(27(19-24)28-5-4-6-30(33-28)34-17-2-1-3-18-34)35-21-23-9-14-26(15-10-23)36-25-12-7-22(20-32)8-13-25/h4-16,19H,1-3,17-18,21H2
InChIKeyMRQUTUKFGAGPHE-UHFFFAOYSA-N
XLogP7.12
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile with MolForge

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Related Compounds

1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870036
1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68873160
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870740
4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816814
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68922720
4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
CID 90051551
2-[(4-cyanophenyl)methoxy]-5-fluorobenzenesulfonyl chloride
CID 82911140
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile (CID 91199318) is 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(COc3ccc(F)cc3-c3cccc(N4CCCCC4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile?
The InChIKey is MRQUTUKFGAGPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2/c31-24-11-16-29(27(19-24)28-5-4-6-30(33-28)34-17-2-1-3-18-34)35-21-23-9-14-26(15-10-23)36-25-12-7-22(20-32)8-13-25/h4-16,19H,1-3,17-18,21H2.
What are the key properties of 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile?
4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile has a molecular weight of 479.56 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-fluoro-2-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 91199318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).