N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide

C22H28F2N4O2+2 — CID 7384941

IUPACN'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCc1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H26F2N4O2/c1-15-3-5-16(6-4-15)20(28-11-9-27(2)10-12-28)14-25-21(29)22(30)26-19-13-17(23)7-8-18(19)24/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,29)(H,26,30)/p+2/t20-/m0/s1
InChIKeyOUMUYJSRGFRBRU-FQEVSTJZSA-P
MW418.49 g/mol
LogP-0.52
Rot. Bonds5

About N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide

N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (PubChem CID 7384941) has the molecular formula C22H28F2N4O2+2 and a molecular weight of 418.49 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
PubChem CID7384941
Molecular FormulaC22H28F2N4O2+2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCc1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H26F2N4O2/c1-15-3-5-16(6-4-15)20(28-11-9-27(2)10-12-28)14-25-21(29)22(30)26-19-13-17(23)7-8-18(19)24/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,29)(H,26,30)/p+2/t20-/m0/s1
InChIKeyOUMUYJSRGFRBRU-FQEVSTJZSA-P
XLogP-0.52
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384887
N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 8670130
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
CID 7384638
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192461
N-(2,5-difluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896710
N'-(2,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613602
N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7645058

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (CID 7384941) is N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is Cc1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The InChIKey is OUMUYJSRGFRBRU-FQEVSTJZSA-P. The full InChI is InChI=1S/C22H26F2N4O2/c1-15-3-5-16(6-4-15)20(28-11-9-27(2)10-12-28)14-25-21(29)22(30)26-19-13-17(23)7-8-18(19)24/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,29)(H,26,30)/p+2/t20-/m0/s1.
What are the key properties of N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide has a molecular weight of 418.49 g/mol, XLogP of -0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is sourced from PubChem (CID 7384941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).