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

C27H30FN5O3 — CID 40773943

IUPACN'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
SMILESCOc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O3/c1-36-25-7-3-2-5-21(25)18-30-26(34)27(35)31-19-24(20-6-4-12-29-17-20)33-15-13-32(14-16-33)23-10-8-22(28)9-11-23/h2-12,17,24H,13-16,18-19H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1
InChIKeyMCHHSWLALICWPO-XMMPIXPASA-N
MW491.57 g/mol
LogP2.53
Rot. Bonds8

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

N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide (PubChem CID 40773943) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
PubChem CID40773943
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC NameN'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
SMILESCOc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O3/c1-36-25-7-3-2-5-21(25)18-30-26(34)27(35)31-19-24(20-6-4-12-29-17-20)33-15-13-32(14-16-33)23-10-8-22(28)9-11-23/h2-12,17,24H,13-16,18-19H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1
InChIKeyMCHHSWLALICWPO-XMMPIXPASA-N
XLogP2.53
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.53
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-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
N'-(2-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517370
2-methyl-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]propanamide
CID 3503405
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'-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-(3-phenylpropyl)oxamide
CID 22517332
2-fluoro-N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzamide
CID 27443394
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 40773895
N'-[2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 16809801
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 7087516
N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41234286

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide (CID 40773943) is N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide is COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide?
The InChIKey is MCHHSWLALICWPO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-36-25-7-3-2-5-21(25)18-30-26(34)27(35)31-19-24(20-6-4-12-29-17-20)33-15-13-32(14-16-33)23-10-8-22(28)9-11-23/h2-12,17,24H,13-16,18-19H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1.
What are the key properties of N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide?
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide has a molecular weight of 491.57 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 40773943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).