N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C22H27FN4O3 — CID 8670127

IUPACN'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27FN4O3/c1-26-11-13-27(14-12-26)20(16-7-9-17(30-2)10-8-16)15-24-21(28)22(29)25-19-6-4-3-5-18(19)23/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyLNPJUBAAKOOJCN-FQEVSTJZSA-N
MW414.48 g/mol
LogP1.88
Rot. Bonds6

About N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 8670127) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID8670127
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27FN4O3/c1-26-11-13-27(14-12-26)20(16-7-9-17(30-2)10-8-16)15-24-21(28)22(29)25-19-6-4-3-5-18(19)23/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyLNPJUBAAKOOJCN-FQEVSTJZSA-N
XLogP1.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N'-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16830345
N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631458
N'-(2,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670143
N'-(2,4-dimethylphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670141
N-(2-hydroxyethyl)-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990661
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631305
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 30632079
N'-(2,4-difluorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835584
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631544
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 30630679

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 8670127) is N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCN(C)CC2)cc1.
What is the InChIKey of N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is LNPJUBAAKOOJCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-26-11-13-27(14-12-26)20(16-7-9-17(30-2)10-8-16)15-24-21(28)22(29)25-19-6-4-3-5-18(19)23/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 414.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 8670127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).