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

C22H25ClFN3O3 — CID 45223185

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
SMILESCN(CCOc1ccccc1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H25ClFN3O3/c1-26(11-12-30-17-5-3-2-4-6-17)21(28)14-20-22(29)25-9-10-27(20)15-16-7-8-18(23)19(24)13-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29)
InChIKeyYRZZKAHHNXNDTI-UHFFFAOYSA-N
MW433.91 g/mol
LogP2.71
Rot. Bonds8

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

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide (PubChem CID 45223185) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
PubChem CID45223185
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
SMILESCN(CCOc1ccccc1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H25ClFN3O3/c1-26(11-12-30-17-5-3-2-4-6-17)21(28)14-20-22(29)25-9-10-27(20)15-16-7-8-18(23)19(24)13-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29)
InChIKeyYRZZKAHHNXNDTI-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 45191747
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 95719798
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[(2R)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 42305682
N-methyl-2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propylacetamide
CID 56884358
N-(2-hydroxyethyl)-N-methyl-2-[(2S)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728025
N-butyl-N-methyl-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95710109
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide (CID 45223185) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide is CN(CCOc1ccccc1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide?
The InChIKey is YRZZKAHHNXNDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-26(11-12-30-17-5-3-2-4-6-17)21(28)14-20-22(29)25-9-10-27(20)15-16-7-8-18(23)19(24)13-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide?
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide has a molecular weight of 433.91 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 45223185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).