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

C20H22ClFN4O2 — CID 42521563

IUPAC2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN4O2/c1-25(12-15-3-2-6-23-11-15)19(27)10-18-20(28)24-7-8-26(18)13-14-4-5-16(21)17(22)9-14/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyBHDWXVLAGJQHIS-SFHVURJKSA-N
MW404.87 g/mol
LogP2.22
Rot. Bonds6

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

2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42521563) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42521563
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN4O2/c1-25(12-15-3-2-6-23-11-15)19(27)10-18-20(28)24-7-8-26(18)13-14-4-5-16(21)17(22)9-14/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyBHDWXVLAGJQHIS-SFHVURJKSA-N
XLogP2.22
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
CID 45223185
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 45190242
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 95719798
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
CID 45193459
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45224119
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45172728

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (CID 42521563) is 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is CN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BHDWXVLAGJQHIS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-25(12-15-3-2-6-23-11-15)19(27)10-18-20(28)24-7-8-26(18)13-14-4-5-16(21)17(22)9-14/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 404.87 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42521563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).