N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C22H26ClFN4O2 — CID 16800022

IUPACN'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H26ClFN4O2/c1-15-18(23)4-3-5-19(15)26-22(30)21(29)25-14-20(16-6-8-17(24)9-7-16)28-12-10-27(2)11-13-28/h3-9,20H,10-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyOJQBSPJOLJFGJT-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.83
Rot. Bonds5

About N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 16800022) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID16800022
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H26ClFN4O2/c1-15-18(23)4-3-5-19(15)26-22(30)21(29)25-14-20(16-6-8-17(24)9-7-16)28-12-10-27(2)11-13-28/h3-9,20H,10-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyOJQBSPJOLJFGJT-UHFFFAOYSA-N
XLogP2.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632114
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-methyloxamide
CID 18578296
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949366
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N'-(3-chloro-2-methylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835618
N'-(3-chloro-2-methylphenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]oxamide
CID 30576494
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 30631931
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 30632079
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670127
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 16800022) is N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is Cc1c(Cl)cccc1NC(=O)C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is OJQBSPJOLJFGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O2/c1-15-18(23)4-3-5-19(15)26-22(30)21(29)25-14-20(16-6-8-17(24)9-7-16)28-12-10-27(2)11-13-28/h3-9,20H,10-14H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 432.93 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 16800022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).