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

C18H22FN5O2 — CID 45178129

IUPAC2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cn1
InChIInChI=1S/C18H22FN5O2/c1-23-11-14(10-22-23)9-21-17(25)8-16-18(26)20-6-7-24(16)12-13-2-4-15(19)5-3-13/h2-5,10-11,16H,6-9,12H2,1H3,(H,20,26)(H,21,25)
InChIKeyHPFKKRXKUJUUPH-UHFFFAOYSA-N
MW359.41 g/mol
LogP0.57
Rot. Bonds6

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

2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 45178129) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID45178129
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cn1
InChIInChI=1S/C18H22FN5O2/c1-23-11-14(10-22-23)9-21-17(25)8-16-18(26)20-6-7-24(16)12-13-2-4-15(19)5-3-13/h2-5,10-11,16H,6-9,12H2,1H3,(H,20,26)(H,21,25)
InChIKeyHPFKKRXKUJUUPH-UHFFFAOYSA-N
XLogP0.57
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 45185305
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45174392
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717377
N-(3-cyclopentylpropyl)-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42095215
N-[(4-chlorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45209913
N-(3-cyclopentylpropyl)-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45168373
N-cyclooctyl-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24819460
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 45233956

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 45178129) is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cn1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is HPFKKRXKUJUUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-23-11-14(10-22-23)9-21-17(25)8-16-18(26)20-6-7-24(16)12-13-2-4-15(19)5-3-13/h2-5,10-11,16H,6-9,12H2,1H3,(H,20,26)(H,21,25).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 359.41 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 45178129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).