N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide

C21H23Cl2FN4O2 — CID 42389821

IUPACN'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23Cl2FN4O2/c22-15-2-5-17(6-3-15)28-12-10-27(11-13-28)9-1-8-25-20(29)21(30)26-16-4-7-19(24)18(23)14-16/h2-7,14H,1,8-13H2,(H,25,29)(H,26,30)
InChIKeyQSRRZGNDGZNZCF-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.40
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide (PubChem CID 42389821) has the molecular formula C21H23Cl2FN4O2 and a molecular weight of 453.35 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
PubChem CID42389821
Molecular FormulaC21H23Cl2FN4O2
Molecular Weight453.35 g/mol
Exact Mass452.12
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23Cl2FN4O2/c22-15-2-5-17(6-3-15)28-12-10-27(11-13-28)9-1-8-25-20(29)21(30)26-16-4-7-19(24)18(23)14-16/h2-7,14H,1,8-13H2,(H,25,29)(H,26,30)
InChIKeyQSRRZGNDGZNZCF-UHFFFAOYSA-N
XLogP3.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N'-(3-chloro-4-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892340
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-N'-(4-ethoxyphenyl)oxamide
CID 42389794
N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607
2-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluorobenzamide
CID 42273465
N'-tert-butyl-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389873
N-(3-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 981650
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide (CID 42389821) is N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide is O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
The InChIKey is QSRRZGNDGZNZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN4O2/c22-15-2-5-17(6-3-15)28-12-10-27(11-13-28)9-1-8-25-20(29)21(30)26-16-4-7-19(24)18(23)14-16/h2-7,14H,1,8-13H2,(H,25,29)(H,26,30).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide has a molecular weight of 453.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide is sourced from PubChem (CID 42389821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).