4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile

C21H22FN3O2 — CID 17490595

IUPAC4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1F
InChIInChI=1S/C21H22FN3O2/c1-27-20-7-6-18(12-19(20)22)13-21(26)25-10-8-24(9-11-25)15-17-4-2-16(14-23)3-5-17/h2-7,12H,8-11,13,15H2,1H3
InChIKeyKMJKJXTUMVGMIG-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.59
Rot. Bonds5

About 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 17490595) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID17490595
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1F
InChIInChI=1S/C21H22FN3O2/c1-27-20-7-6-18(12-19(20)22)13-21(26)25-10-8-24(9-11-25)15-17-4-2-16(14-23)3-5-17/h2-7,12H,8-11,13,15H2,1H3
InChIKeyKMJKJXTUMVGMIG-UHFFFAOYSA-N
XLogP2.59
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile (CID 17490595) is 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile is COc1ccc(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1F.
What is the InChIKey of 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is KMJKJXTUMVGMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-27-20-7-6-18(12-19(20)22)13-21(26)25-10-8-24(9-11-25)15-17-4-2-16(14-23)3-5-17/h2-7,12H,8-11,13,15H2,1H3.
What are the key properties of 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 367.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 17490595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).