N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide

C22H28FN5O2 — CID 7087516

IUPACN'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCCN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28FN5O2/c1-2-27-10-12-28(13-11-27)20(18-4-3-9-24-15-18)16-26-22(30)21(29)25-14-17-5-7-19(23)8-6-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyNIVNYRFMAINJAZ-FQEVSTJZSA-N
MW413.50 g/mol
LogP1.33
Rot. Bonds7

About N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide

N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide (PubChem CID 7087516) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
PubChem CID7087516
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCCN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28FN5O2/c1-2-27-10-12-28(13-11-27)20(18-4-3-9-24-15-18)16-26-22(30)21(29)25-14-17-5-7-19(23)8-6-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyNIVNYRFMAINJAZ-FQEVSTJZSA-N
XLogP1.33
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7087530
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(2-phenylethyl)oxamide
CID 51631275
N'-[(2S)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 92766710
N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
CID 92680983
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773845
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 40773895
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 40773943
N-[(2S)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 92680834
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide (CID 7087516) is N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide is CCN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1.
What is the InChIKey of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is NIVNYRFMAINJAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-2-27-10-12-28(13-11-27)20(18-4-3-9-24-15-18)16-26-22(30)21(29)25-14-17-5-7-19(23)8-6-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 413.50 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 7087516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).