2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

C21H23ClFN3O2 — CID 45179991

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-14-2-4-15(5-3-14)12-25-20(27)11-19-21(28)24-8-9-26(19)13-16-6-7-17(22)18(23)10-16/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
InChIKeyXFHIYDPPTSHLRD-UHFFFAOYSA-N
MW403.89 g/mol
LogP2.79
Rot. Bonds6

About 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 45179991) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID45179991
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-14-2-4-15(5-3-14)12-25-20(27)11-19-21(28)24-8-9-26(19)13-16-6-7-17(22)18(23)10-16/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
InChIKeyXFHIYDPPTSHLRD-UHFFFAOYSA-N
XLogP2.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 45235568
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
N-[2-(3-fluorophenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45249769
N-[(4-chlorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45209913
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
N-[(4-chlorophenyl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45187128
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45244015

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 45179991) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XFHIYDPPTSHLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-14-2-4-15(5-3-14)12-25-20(27)11-19-21(28)24-8-9-26(19)13-16-6-7-17(22)18(23)10-16/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 403.89 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 45179991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).