4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile

C19H16ClF2N3O — CID 52820250

IUPAC4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c(F)c1
InChIInChI=1S/C19H16ClF2N3O/c20-15-4-2-1-3-14(15)11-18(26)24-5-7-25(8-6-24)19-16(21)9-13(12-23)10-17(19)22/h1-4,9-10H,5-8,11H2
InChIKeyRHDLHIZKSQWDMU-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.38
Rot. Bonds3

About 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile

4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 52820250) has the molecular formula C19H16ClF2N3O and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
PubChem CID52820250
Molecular FormulaC19H16ClF2N3O
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c(F)c1
InChIInChI=1S/C19H16ClF2N3O/c20-15-4-2-1-3-14(15)11-18(26)24-5-7-25(8-6-24)19-16(21)9-13(12-23)10-17(19)22/h1-4,9-10H,5-8,11H2
InChIKeyRHDLHIZKSQWDMU-UHFFFAOYSA-N
XLogP3.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60693018
3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 51101924
2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9254435
2-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506507
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile (CID 52820250) is 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is RHDLHIZKSQWDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O/c20-15-4-2-1-3-14(15)11-18(26)24-5-7-25(8-6-24)19-16(21)9-13(12-23)10-17(19)22/h1-4,9-10H,5-8,11H2.
What are the key properties of 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile?
4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 375.81 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 52820250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).