N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide

C26H28FN5O2 — CID 92680983

IUPACN-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
SMILESO=C(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H28FN5O2/c27-22-8-10-23(11-9-22)30-26(34)25(33)29-18-24(21-7-4-12-28-17-21)32-15-13-31(14-16-32)19-20-5-2-1-3-6-20/h1-12,17,24H,13-16,18-19H2,(H,29,33)(H,30,34)/t24-/m1/s1
InChIKeyHKHQZJNMOCYUSZ-XMMPIXPASA-N
MW461.54 g/mol
LogP2.83
Rot. Bonds7

About N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide

N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide (PubChem CID 92680983) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
PubChem CID92680983
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
SMILESO=C(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H28FN5O2/c27-22-8-10-23(11-9-22)30-26(34)25(33)29-18-24(21-7-4-12-28-17-21)32-15-13-31(14-16-32)19-20-5-2-1-3-6-20/h1-12,17,24H,13-16,18-19H2,(H,29,33)(H,30,34)/t24-/m1/s1
InChIKeyHKHQZJNMOCYUSZ-XMMPIXPASA-N
XLogP2.83
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.83
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-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 92680974
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 92680998
N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517366
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 7087516
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
N'-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-(3-phenylpropyl)oxamide
CID 22517332
N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
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'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide?
The IUPAC name of N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide (CID 92680983) is N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide is O=C(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide?
The InChIKey is HKHQZJNMOCYUSZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28FN5O2/c27-22-8-10-23(11-9-22)30-26(34)25(33)29-18-24(21-7-4-12-28-17-21)32-15-13-31(14-16-32)19-20-5-2-1-3-6-20/h1-12,17,24H,13-16,18-19H2,(H,29,33)(H,30,34)/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide?
N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide has a molecular weight of 461.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide is sourced from PubChem (CID 92680983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).