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

C26H28FN5O2 — CID 94793790

IUPACN-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-19-8-10-21(11-9-19)30-26(34)25(33)29-18-24(20-5-4-12-28-17-20)32-15-13-31(14-16-32)23-7-3-2-6-22(23)27/h2-12,17,24H,13-16,18H2,1H3,(H,29,33)(H,30,34)/t24-/m1/s1
InChIKeyHAPBOGQRAMZSAH-XMMPIXPASA-N
MW461.54 g/mol
LogP3.15
Rot. Bonds6

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

N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide (PubChem CID 94793790) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
PubChem CID94793790
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-19-8-10-21(11-9-19)30-26(34)25(33)29-18-24(20-5-4-12-28-17-20)32-15-13-31(14-16-32)23-7-3-2-6-22(23)27/h2-12,17,24H,13-16,18H2,1H3,(H,29,33)(H,30,34)/t24-/m1/s1
InChIKeyHAPBOGQRAMZSAH-XMMPIXPASA-N
XLogP3.15
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.15
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'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043708
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 22517408
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043704
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043712
N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 92680974
4-fluoro-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzamide
CID 94793640
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3-methoxybenzamide
CID 4067165
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517366
N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 22517341
N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
CID 92680983

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide (CID 94793790) is N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
The InChIKey is HAPBOGQRAMZSAH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-19-8-10-21(11-9-19)30-26(34)25(33)29-18-24(20-5-4-12-28-17-20)32-15-13-31(14-16-32)23-7-3-2-6-22(23)27/h2-12,17,24H,13-16,18H2,1H3,(H,29,33)(H,30,34)/t24-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 461.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 94793790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).