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

C20H28ClFN4O3 — CID 28953869

IUPAC2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCN(CCN1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H28ClFN4O3/c1-24(6-7-25-8-10-29-11-9-25)19(27)13-18-20(28)23-4-5-26(18)14-15-2-3-16(22)12-17(15)21/h2-3,12,18H,4-11,13-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyHWZXPKBUXIBRGP-SFHVURJKSA-N
MW426.92 g/mol
LogP0.96
Rot. Bonds7

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

2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 28953869) has the molecular formula C20H28ClFN4O3 and a molecular weight of 426.92 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID28953869
Molecular FormulaC20H28ClFN4O3
Molecular Weight426.92 g/mol
Exact Mass426.18
IUPAC Name2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCN(CCN1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H28ClFN4O3/c1-24(6-7-25-8-10-29-11-9-25)19(27)13-18-20(28)23-4-5-26(18)14-15-2-3-16(22)12-17(15)21/h2-3,12,18H,4-11,13-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyHWZXPKBUXIBRGP-SFHVURJKSA-N
XLogP0.96
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 45242796
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 24792043
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 25483707
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 24817386
2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
CID 42195163
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
N-butyl-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45230540
N-butyl-2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95723294
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 25379442

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide (CID 28953869) is 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide is CN(CCN1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is HWZXPKBUXIBRGP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28ClFN4O3/c1-24(6-7-25-8-10-29-11-9-25)19(27)13-18-20(28)23-4-5-26(18)14-15-2-3-16(22)12-17(15)21/h2-3,12,18H,4-11,13-14H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide?
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 426.92 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 28953869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).