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

C19H23ClFN5O2 — CID 45169642

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H23ClFN5O2/c1-24(10-13-9-23-25(2)11-13)18(27)8-17-19(28)22-5-6-26(17)12-14-3-4-15(21)7-16(14)20/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3,(H,22,28)
InChIKeyXIXZJXBPBUMRMI-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.56
Rot. Bonds6

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

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 45169642) has the molecular formula C19H23ClFN5O2 and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID45169642
Molecular FormulaC19H23ClFN5O2
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H23ClFN5O2/c1-24(10-13-9-23-25(2)11-13)18(27)8-17-19(28)22-5-6-26(17)12-14-3-4-15(21)7-16(14)20/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3,(H,22,28)
InChIKeyXIXZJXBPBUMRMI-UHFFFAOYSA-N
XLogP1.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 28953869
(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-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45178129
N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
CID 45180905
2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 25452555
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45172728
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-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
CID 45193459

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 45169642) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is CN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is XIXZJXBPBUMRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O2/c1-24(10-13-9-23-25(2)11-13)18(27)8-17-19(28)22-5-6-26(17)12-14-3-4-15(21)7-16(14)20/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3,(H,22,28).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 407.88 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 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-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 45169642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).