N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide

C26H27ClFN5O2 — CID 95043712

IUPACN'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27ClFN5O2/c1-18-8-9-20(27)15-22(18)31-26(35)25(34)30-17-24(19-5-4-10-29-16-19)33-13-11-32(12-14-33)23-7-3-2-6-21(23)28/h2-10,15-16,24H,11-14,17H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1
InChIKeyGMMIUQBSYIIDSE-XMMPIXPASA-N
MW495.99 g/mol
LogP3.80
Rot. Bonds6

About N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide

N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide (PubChem CID 95043712) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
PubChem CID95043712
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC NameN'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27ClFN5O2/c1-18-8-9-20(27)15-22(18)31-26(35)25(34)30-17-24(19-5-4-10-29-16-19)33-13-11-32(12-14-33)23-7-3-2-6-21(23)28/h2-10,15-16,24H,11-14,17H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1
InChIKeyGMMIUQBSYIIDSE-XMMPIXPASA-N
XLogP3.80
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.80
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-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043704
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'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 22517341
N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
N-[2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 22517445
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577049
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 40607001
N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 40606999

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide (CID 95043712) is N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide is Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
The InChIKey is GMMIUQBSYIIDSE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-18-8-9-20(27)15-22(18)31-26(35)25(34)30-17-24(19-5-4-10-29-16-19)33-13-11-32(12-14-33)23-7-3-2-6-21(23)28/h2-10,15-16,24H,11-14,17H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1.
What are the key properties of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide has a molecular weight of 495.99 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 95043712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).