2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile

C20H18FN3O3 — CID 110350304

IUPAC2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CC(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H18FN3O3/c21-16-4-2-1-3-15(16)20(25)24-9-7-23(8-10-24)17(12-22)14-5-6-18-19(11-14)27-13-26-18/h1-6,11,17H,7-10,13H2
InChIKeyKUMKHNPBJHLFQW-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.58
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile

2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 110350304) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID110350304
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CC(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H18FN3O3/c21-16-4-2-1-3-15(16)20(25)24-9-7-23(8-10-24)17(12-22)14-5-6-18-19(11-14)27-13-26-18/h1-6,11,17H,7-10,13H2
InChIKeyKUMKHNPBJHLFQW-UHFFFAOYSA-N
XLogP2.58
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
2-(1,3-benzodioxol-5-yl)-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetonitrile
CID 110350294
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
CID 1310709
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686
2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 110349512
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile (CID 110350304) is 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile is N#CC(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is KUMKHNPBJHLFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-16-4-2-1-3-15(16)20(25)24-9-7-23(8-10-24)17(12-22)14-5-6-18-19(11-14)27-13-26-18/h1-6,11,17H,7-10,13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 367.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).