N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide

C22H25FN4O4 — CID 51622142

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25FN4O4/c1-26-8-10-27(11-9-26)18(15-2-7-19-20(12-15)31-14-30-19)13-24-21(28)22(29)25-17-5-3-16(23)4-6-17/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyLFEZKKPDFGVIIF-SFHVURJKSA-N
MW428.46 g/mol
LogP1.60
Rot. Bonds5

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide (PubChem CID 51622142) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
PubChem CID51622142
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25FN4O4/c1-26-8-10-27(11-9-26)18(15-2-7-19-20(12-15)31-14-30-19)13-24-21(28)22(29)25-17-5-3-16(23)4-6-17/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyLFEZKKPDFGVIIF-SFHVURJKSA-N
XLogP1.60
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095174
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
CID 18574688
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095175
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide (CID 51622142) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide is CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide?
The InChIKey is LFEZKKPDFGVIIF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-26-8-10-27(11-9-26)18(15-2-7-19-20(12-15)31-14-30-19)13-24-21(28)22(29)25-17-5-3-16(23)4-6-17/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide has a molecular weight of 428.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide is sourced from PubChem (CID 51622142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).