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

C18H19ClFN5O2 — CID 45222650

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NCc1ccncn1
InChIInChI=1S/C18H19ClFN5O2/c19-15-7-13(20)2-1-12(15)10-25-6-5-22-18(27)16(25)8-17(26)23-9-14-3-4-21-11-24-14/h1-4,7,11,16H,5-6,8-10H2,(H,22,27)(H,23,26)
InChIKeyFODJIIYBHBRBSK-UHFFFAOYSA-N
MW391.83 g/mol
LogP1.28
Rot. Bonds6

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

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 45222650) has the molecular formula C18H19ClFN5O2 and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID45222650
Molecular FormulaC18H19ClFN5O2
Molecular Weight391.83 g/mol
Exact Mass391.12
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NCc1ccncn1
InChIInChI=1S/C18H19ClFN5O2/c19-15-7-13(20)2-1-12(15)10-25-6-5-22-18(27)16(25)8-17(26)23-9-14-3-4-21-11-24-14/h1-4,7,11,16H,5-6,8-10H2,(H,22,27)(H,23,26)
InChIKeyFODJIIYBHBRBSK-UHFFFAOYSA-N
XLogP1.28
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 24793110
2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 26334660
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 25379442
(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-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45178129
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 28953869
N-[(4-chlorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45209913
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 42118664
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide (CID 45222650) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide is O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NCc1ccncn1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is FODJIIYBHBRBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O2/c19-15-7-13(20)2-1-12(15)10-25-6-5-22-18(27)16(25)8-17(26)23-9-14-3-4-21-11-24-14/h1-4,7,11,16H,5-6,8-10H2,(H,22,27)(H,23,26).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 391.83 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 45222650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).