4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide

C26H23Cl2F2N3O2 — CID 58258335

IUPAC4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide
SMILESO=C(NCc1cc(F)cc(F)c1)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C26H23Cl2F2N3O2/c27-23-2-1-3-24(28)22(23)15-25(34)33-10-8-32(9-11-33)21-6-4-18(5-7-21)26(35)31-16-17-12-19(29)14-20(30)13-17/h1-7,12-14H,8-11,15-16H2,(H,31,35)
InChIKeyOJSGGIZEXRPHKB-UHFFFAOYSA-N
MW518.39 g/mol
LogP5.09
Rot. Bonds6

About 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide

4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide (PubChem CID 58258335) has the molecular formula C26H23Cl2F2N3O2 and a molecular weight of 518.39 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide
PubChem CID58258335
Molecular FormulaC26H23Cl2F2N3O2
Molecular Weight518.39 g/mol
Exact Mass517.11
IUPAC Name4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide
SMILESO=C(NCc1cc(F)cc(F)c1)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C26H23Cl2F2N3O2/c27-23-2-1-3-24(28)22(23)15-25(34)33-10-8-32(9-11-33)21-6-4-18(5-7-21)26(35)31-16-17-12-19(29)14-20(30)13-17/h1-7,12-14H,8-11,15-16H2,(H,31,35)
InChIKeyOJSGGIZEXRPHKB-UHFFFAOYSA-N
XLogP5.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 44546675
4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 25126504
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
2-(2-chloro-6-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 3595637
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858798
N-[3-[4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]phenyl]-2-oxopropyl]-N-methylacetamide
CID 161085892
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 68737482

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide?
The IUPAC name of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide (CID 58258335) is 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide is O=C(NCc1cc(F)cc(F)c1)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide?
The InChIKey is OJSGGIZEXRPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2N3O2/c27-23-2-1-3-24(28)22(23)15-25(34)33-10-8-32(9-11-33)21-6-4-18(5-7-21)26(35)31-16-17-12-19(29)14-20(30)13-17/h1-7,12-14H,8-11,15-16H2,(H,31,35).
What are the key properties of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide?
4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide has a molecular weight of 518.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 58258335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).