N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide

C22H29FN4O3+2 — CID 8670130

IUPACN'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27FN4O3/c1-26-10-12-27(13-11-26)20(16-6-8-19(30-2)9-7-16)15-24-21(28)22(29)25-18-5-3-4-17(23)14-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m0/s1
InChIKeyGPVOSBZHRSAFTF-FQEVSTJZSA-P
MW416.50 g/mol
LogP-0.96
Rot. Bonds6

About N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide

N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (PubChem CID 8670130) has the molecular formula C22H29FN4O3+2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
PubChem CID8670130
Molecular FormulaC22H29FN4O3+2
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27FN4O3/c1-26-10-12-27(13-11-26)20(16-6-8-19(30-2)9-7-16)15-24-21(28)22(29)25-18-5-3-4-17(23)14-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m0/s1
InChIKeyGPVOSBZHRSAFTF-FQEVSTJZSA-P
XLogP-0.96
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(3-hydroxyphenyl)oxamide
CID 51971716
1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384887
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 30632079
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
CID 7384638
N'-[(2,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-N'-methyloxamide
CID 75416455
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594382
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40847938

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The IUPAC name of N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (CID 8670130) is N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The InChIKey is GPVOSBZHRSAFTF-FQEVSTJZSA-P. The full InChI is InChI=1S/C22H27FN4O3/c1-26-10-12-27(13-11-26)20(16-6-8-19(30-2)9-7-16)15-24-21(28)22(29)25-18-5-3-4-17(23)14-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m0/s1.
What are the key properties of N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide has a molecular weight of 416.50 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is sourced from PubChem (CID 8670130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).