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

C22H26F2N4O2 — CID 45193459

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)nc1
InChIInChI=1S/C22H26F2N4O2/c1-3-15-4-6-17(26-12-15)14-27(2)21(29)11-20-22(30)25-8-9-28(20)13-16-5-7-18(23)19(24)10-16/h4-7,10,12,20H,3,8-9,11,13-14H2,1-2H3,(H,25,30)
InChIKeyFYJVJTMRXHEYCQ-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.27
Rot. Bonds7

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

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide (PubChem CID 45193459) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
PubChem CID45193459
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)nc1
InChIInChI=1S/C22H26F2N4O2/c1-3-15-4-6-17(26-12-15)14-27(2)21(29)11-20-22(30)25-8-9-28(20)13-16-5-7-18(23)19(24)10-16/h4-7,10,12,20H,3,8-9,11,13-14H2,1-2H3,(H,25,30)
InChIKeyFYJVJTMRXHEYCQ-UHFFFAOYSA-N
XLogP2.27
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 24792043
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
CID 45223185
N-butyl-N-methyl-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95710109
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 42515124
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45224119
N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 45236793

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide (CID 45193459) is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide is CCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)nc1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide?
The InChIKey is FYJVJTMRXHEYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-3-15-4-6-17(26-12-15)14-27(2)21(29)11-20-22(30)25-8-9-28(20)13-16-5-7-18(23)19(24)10-16/h4-7,10,12,20H,3,8-9,11,13-14H2,1-2H3,(H,25,30).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide?
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide has a molecular weight of 416.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide is sourced from PubChem (CID 45193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).