N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide

C22H27FN4O2 — CID 16891835

IUPACN'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
SMILESCN1CCN(c2ccc(CCCNC(=O)C(=O)Nc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C22H27FN4O2/c1-26-12-14-27(15-13-26)20-9-7-17(8-10-20)4-3-11-24-21(28)22(29)25-19-6-2-5-18(23)16-19/h2,5-10,16H,3-4,11-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyISPPFBMQIVNRHY-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.27
Rot. Bonds6

About N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide

N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide (PubChem CID 16891835) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide.

Molecular Properties

Compound NameN'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
PubChem CID16891835
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
SMILESCN1CCN(c2ccc(CCCNC(=O)C(=O)Nc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C22H27FN4O2/c1-26-12-14-27(15-13-26)20-9-7-17(8-10-20)4-3-11-24-21(28)22(29)25-19-6-2-5-18(23)16-19/h2,5-10,16H,3-4,11-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyISPPFBMQIVNRHY-UHFFFAOYSA-N
XLogP2.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-fluorophenyl)-N-(3-phenylpropyl)oxamide
CID 7541549
N'-(3,4-dimethoxyphenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891849
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
N'-(3-chlorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892318
N'-(3-methoxyphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]oxamide
CID 16892181
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
CID 16891733
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955
N'-(3-chloro-4-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892340
N-[2-(4-chlorophenyl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 7292818
N'-(3-acetamidophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108526491
N'-(3,4-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide?
The IUPAC name of N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide (CID 16891835) is N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide.
What is the SMILES notation for N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide?
The canonical SMILES for N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide is CN1CCN(c2ccc(CCCNC(=O)C(=O)Nc3cccc(F)c3)cc2)CC1.
What is the InChIKey of N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide?
The InChIKey is ISPPFBMQIVNRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-26-12-14-27(15-13-26)20-9-7-17(8-10-20)4-3-11-24-21(28)22(29)25-19-6-2-5-18(23)16-19/h2,5-10,16H,3-4,11-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide?
N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide has a molecular weight of 398.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide is sourced from PubChem (CID 16891835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).