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

C22H25F2N3O2 — CID 45171249

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H25F2N3O2/c1-15-3-5-16(6-4-15)13-26(2)21(28)12-20-22(29)25-9-10-27(20)14-17-7-8-18(23)19(24)11-17/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,25,29)
InChIKeyBXQIXIYVFAMIHC-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.62
Rot. Bonds6

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

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 45171249) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID45171249
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H25F2N3O2/c1-15-3-5-16(6-4-15)13-26(2)21(28)12-20-22(29)25-9-10-27(20)14-17-7-8-18(23)19(24)11-17/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,25,29)
InChIKeyBXQIXIYVFAMIHC-UHFFFAOYSA-N
XLogP2.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
CID 45193459
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 24792043
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95729601
2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 25452555
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45169246
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
CID 45180905
N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide
CID 45173311
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (CID 45171249) is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BXQIXIYVFAMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-15-3-5-16(6-4-15)13-26(2)21(28)12-20-22(29)25-9-10-27(20)14-17-7-8-18(23)19(24)11-17/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 401.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 45171249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).