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

C21H27F2N5O2 — CID 45231403

IUPAC2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)c1C
InChIInChI=1S/C21H27F2N5O2/c1-4-28-14(3)16(13(2)26-28)11-25-19(29)10-18-21(30)24-8-9-27(18)12-15-6-5-7-17(22)20(15)23/h5-7,18H,4,8-12H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyWPPHNWOYJNQLBC-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.80
Rot. Bonds7

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

2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 45231403) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
PubChem CID45231403
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)c1C
InChIInChI=1S/C21H27F2N5O2/c1-4-28-14(3)16(13(2)26-28)11-25-19(29)10-18-21(30)24-8-9-27(18)12-15-6-5-7-17(22)20(15)23/h5-7,18H,4,8-12H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyWPPHNWOYJNQLBC-UHFFFAOYSA-N
XLogP1.80
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 51901313
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 45226912
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42393983
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723179
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 45175666
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 45187962
2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 26402073
N-cyclobutyl-2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95713622
N-cyclopentyl-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45246216
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 42193728
N-(3-cyclopentylpropyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24819391
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-piperidin-1-ylcyclopentyl)methyl]acetamide
CID 45243990

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide (CID 45231403) is 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide is CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)c1C.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is WPPHNWOYJNQLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-4-28-14(3)16(13(2)26-28)11-25-19(29)10-18-21(30)24-8-9-27(18)12-15-6-5-7-17(22)20(15)23/h5-7,18H,4,8-12H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 45231403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).