2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid

C24H27F2N3O7 — CID 42913906

IUPAC2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H25F2N3O3.C2H2O4/c1-25(15-17-7-9-19(10-8-17)30-22(23)24)20(28)16-26-11-13-27(14-12-26)21(29)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10,22H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyAPCPKLFOFODNCZ-UHFFFAOYSA-N
MW507.49 g/mol
LogP1.86
Rot. Bonds7

About 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid

2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid (PubChem CID 42913906) has the molecular formula C24H27F2N3O7 and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid
PubChem CID42913906
Molecular FormulaC24H27F2N3O7
Molecular Weight507.49 g/mol
Exact Mass507.18
IUPAC Name2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H25F2N3O3.C2H2O4/c1-25(15-17-7-9-19(10-8-17)30-22(23)24)20(28)16-26-11-13-27(14-12-26)21(29)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10,22H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyAPCPKLFOFODNCZ-UHFFFAOYSA-N
XLogP1.86
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide
CID 86879228
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 78787306
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 32574099
2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 97248546
N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 78895971
2-benzhydryloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 55359274
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(4-fluorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 31238759
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 35231408
N-[4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-oxobutyl]benzamide
CID 39758265
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-phenyl-N-propan-2-ylacetamide
CID 55356680

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid (CID 42913906) is 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid is CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid?
The InChIKey is APCPKLFOFODNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3.C2H2O4/c1-25(15-17-7-9-19(10-8-17)30-22(23)24)20(28)16-26-11-13-27(14-12-26)21(29)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10,22H,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid?
2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid has a molecular weight of 507.49 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;oxalic acid is sourced from PubChem (CID 42913906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).