4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile

C22H23FN2O4 — CID 155503125

IUPAC4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN2O4/c1-27-21-11-16(12-24)4-9-20(21)29-14-17-3-2-10-25(13-17)22(26)15-28-19-7-5-18(23)6-8-19/h4-9,11,17H,2-3,10,13-15H2,1H3
InChIKeyPBBRAQBEDAUJIN-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.40
Rot. Bonds7

About 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile

4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile (PubChem CID 155503125) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
PubChem CID155503125
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN2O4/c1-27-21-11-16(12-24)4-9-20(21)29-14-17-3-2-10-25(13-17)22(26)15-28-19-7-5-18(23)6-8-19/h4-9,11,17H,2-3,10,13-15H2,1H3
InChIKeyPBBRAQBEDAUJIN-UHFFFAOYSA-N
XLogP3.40
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile
CID 155501347
3-methoxy-4-[[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methoxy]benzonitrile
CID 155918127
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-(4-fluorophenoxy)-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 124995942
N-(2-chloro-6-methylphenyl)-3-[(4-cyano-2-methoxyphenoxy)methyl]piperidine-1-carboxamide
CID 155501859
4-[[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155504197
3-methoxy-4-[[1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methoxy]benzonitrile
CID 155495681
methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 95861803
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42430902

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile (CID 155503125) is 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC1CCCN(C(=O)COc2ccc(F)cc2)C1.
What is the InChIKey of 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile?
The InChIKey is PBBRAQBEDAUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-27-21-11-16(12-24)4-9-20(21)29-14-17-3-2-10-25(13-17)22(26)15-28-19-7-5-18(23)6-8-19/h4-9,11,17H,2-3,10,13-15H2,1H3.
What are the key properties of 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile?
4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile has a molecular weight of 398.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 155503125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).