4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile

C20H17F2N3O2 — CID 133455928

IUPAC4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C20H17F2N3O2/c1-13(26)14-2-3-16(12-23)19(11-14)24-6-8-25(9-7-24)20(27)15-4-5-17(21)18(22)10-15/h2-5,10-11H,6-9H2,1H3
InChIKeyWRFOWFUXENDDTP-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.00
Rot. Bonds3

About 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile

4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 133455928) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID133455928
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C20H17F2N3O2/c1-13(26)14-2-3-16(12-23)19(11-14)24-6-8-25(9-7-24)20(27)15-4-5-17(21)18(22)10-15/h2-5,10-11H,6-9H2,1H3
InChIKeyWRFOWFUXENDDTP-UHFFFAOYSA-N
XLogP3.00
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133457261
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile
CID 133457479
1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836988
1-[4-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18120080

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile (CID 133455928) is 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is WRFOWFUXENDDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-13(26)14-2-3-16(12-23)19(11-14)24-6-8-25(9-7-24)20(27)15-4-5-17(21)18(22)10-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 369.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133455928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).