N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide

C21H24ClFN4O2 — CID 42269239

IUPACN'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24ClFN4O2/c1-15-16(22)5-4-7-18(15)25-21(29)20(28)24-9-10-26-11-13-27(14-12-26)19-8-3-2-6-17(19)23/h2-8H,9-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyRNMRWMJXXLHDKT-UHFFFAOYSA-N
MW418.90 g/mol
LogP2.66
Rot. Bonds5

About N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide

N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 42269239) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
PubChem CID42269239
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24ClFN4O2/c1-15-16(22)5-4-7-18(15)25-21(29)20(28)24-9-10-26-11-13-27(14-12-26)19-8-3-2-6-17(19)23/h2-8H,9-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyRNMRWMJXXLHDKT-UHFFFAOYSA-N
XLogP2.66
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide (CID 42269239) is N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide is Cc1c(Cl)cccc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is RNMRWMJXXLHDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-15-16(22)5-4-7-18(15)25-21(29)20(28)24-9-10-26-11-13-27(14-12-26)19-8-3-2-6-17(19)23/h2-8H,9-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 418.90 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 42269239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).