N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide

C22H22F3N3O3 — CID 26959613

IUPACN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(F)c1
InChIInChI=1S/C22H22F3N3O3/c1-14(29)15-2-5-20(19(25)12-15)27-8-10-28(11-9-27)21(30)6-7-26-22(31)17-4-3-16(23)13-18(17)24/h2-5,12-13H,6-11H2,1H3,(H,26,31)
InChIKeyNCQMKJAITHBIDG-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.78
Rot. Bonds6

About N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 26959613) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID26959613
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC NameN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(F)c1
InChIInChI=1S/C22H22F3N3O3/c1-14(29)15-2-5-20(19(25)12-15)27-8-10-28(11-9-27)21(30)6-7-26-22(31)17-4-3-16(23)13-18(17)24/h2-5,12-13H,6-11H2,1H3,(H,26,31)
InChIKeyNCQMKJAITHBIDG-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119837006
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 24552345
4-(4-acetyl-2-fluorophenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 17407851
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55428497
N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 55376848
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide (CID 26959613) is N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide is CC(=O)c1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(F)c1.
What is the InChIKey of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is NCQMKJAITHBIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-14(29)15-2-5-20(19(25)12-15)27-8-10-28(11-9-27)21(30)6-7-26-22(31)17-4-3-16(23)13-18(17)24/h2-5,12-13H,6-11H2,1H3,(H,26,31).
What are the key properties of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 433.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 26959613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).