2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide

C21H28FN5O2 — CID 46968283

IUPAC2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2)c(C)c1C
InChIInChI=1S/C21H28FN5O2/c1-14-15(2)25-27(16(14)3)10-8-23-20(28)12-19-21(29)24-7-9-26(19)13-17-5-4-6-18(22)11-17/h4-6,11,19H,7-10,12-13H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyJHUSDTQBUJQYCX-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.45
Rot. Bonds7

About 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide

2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide (PubChem CID 46968283) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
PubChem CID46968283
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2)c(C)c1C
InChIInChI=1S/C21H28FN5O2/c1-14-15(2)25-27(16(14)3)10-8-23-20(28)12-19-21(29)24-7-9-26(19)13-17-5-4-6-18(22)11-17/h4-6,11,19H,7-10,12-13H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyJHUSDTQBUJQYCX-UHFFFAOYSA-N
XLogP1.45
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95725614
3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide
CID 95716172
N-[2-(3-fluorophenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45249769
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507
N-[2-(3-fluorophenyl)ethyl]-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 42393367
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-methylcyclobutyl)acetamide
CID 46970496
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 45185305
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 45220215
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 45231403
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide (CID 46968283) is 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide is Cc1nn(CCNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2)c(C)c1C.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
The InChIKey is JHUSDTQBUJQYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-14-15(2)25-27(16(14)3)10-8-23-20(28)12-19-21(29)24-7-9-26(19)13-17-5-4-6-18(22)11-17/h4-6,11,19H,7-10,12-13H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 46968283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).