2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile

C23H26FN3O2 — CID 56585853

IUPAC2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C23H26FN3O2/c1-17(2)22(15-25)26-10-12-27(13-11-26)23(28)19-4-3-5-21(14-19)29-16-18-6-8-20(24)9-7-18/h3-9,14,17,22H,10-13,16H2,1-2H3
InChIKeyWZDWZWRNGQMOST-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56585853) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56585853
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C23H26FN3O2/c1-17(2)22(15-25)26-10-12-27(13-11-26)23(28)19-4-3-5-21(14-19)29-16-18-6-8-20(24)9-7-18/h3-9,14,17,22H,10-13,16H2,1-2H3
InChIKeyWZDWZWRNGQMOST-UHFFFAOYSA-N
XLogP3.71
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-fluorophenyl)methoxy]phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572417
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 17449026
3-[(4-fluorophenyl)methoxy]-N-(3-methylbutan-2-yl)benzamide
CID 43035024
1-[3-[(4-fluorophenyl)methoxy]benzoyl]-N-methyl-4-(piperidin-4-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 171688391
N-[1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidin-4-yl]benzenesulfonamide
CID 30797122
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
3-[(4-fluorophenyl)methoxy]-N-(2-morpholin-4-ylpropyl)benzamide
CID 55612328
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 30797137
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile (CID 56585853) is 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1.
What is the InChIKey of 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is WZDWZWRNGQMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-17(2)22(15-25)26-10-12-27(13-11-26)23(28)19-4-3-5-21(14-19)29-16-18-6-8-20(24)9-7-18/h3-9,14,17,22H,10-13,16H2,1-2H3.
What are the key properties of 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 395.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56585853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).