2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide

C21H23ClFN3O3 — CID 48672601

IUPAC2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
SMILESNC(=O)Cc1ccc(OCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClFN3O3/c22-18-2-1-3-19(23)17(18)13-25-8-10-26(11-9-25)21(28)14-29-16-6-4-15(5-7-16)12-20(24)27/h1-7H,8-14H2,(H2,24,27)
InChIKeyIPNNXIWRINKSQQ-UHFFFAOYSA-N
MW419.88 g/mol
LogP2.23
Rot. Bonds7

About 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide

2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide (PubChem CID 48672601) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
PubChem CID48672601
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
SMILESNC(=O)Cc1ccc(OCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClFN3O3/c22-18-2-1-3-19(23)17(18)13-25-8-10-26(11-9-25)21(28)14-29-16-6-4-15(5-7-16)12-20(24)27/h1-7H,8-14H2,(H2,24,27)
InChIKeyIPNNXIWRINKSQQ-UHFFFAOYSA-N
XLogP2.23
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 18208594
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 78877266
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 55733558
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46807626
2-(4-chlorophenoxy)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412047
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 46490177
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18225321
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide?
The IUPAC name of 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide (CID 48672601) is 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide?
The canonical SMILES for 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide is NC(=O)Cc1ccc(OCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide?
The InChIKey is IPNNXIWRINKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c22-18-2-1-3-19(23)17(18)13-25-8-10-26(11-9-25)21(28)14-29-16-6-4-15(5-7-16)12-20(24)27/h1-7H,8-14H2,(H2,24,27).
What are the key properties of 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide?
2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide has a molecular weight of 419.88 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide is sourced from PubChem (CID 48672601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).