1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C23H25FN4O2 — CID 112841618

IUPAC1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)cc1F
InChIInChI=1S/C23H25FN4O2/c1-16-2-3-18(12-21(16)24)14-26-23(30)19-8-10-28(11-9-19)15-22(29)27-20-6-4-17(13-25)5-7-20/h2-7,12,19H,8-11,14-15H2,1H3,(H,26,30)(H,27,29)
InChIKeySJRZXBIOMGDIPI-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.97
Rot. Bonds6

About 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 112841618) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID112841618
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)cc1F
InChIInChI=1S/C23H25FN4O2/c1-16-2-3-18(12-21(16)24)14-26-23(30)19-8-10-28(11-9-19)15-22(29)27-20-6-4-17(13-25)5-7-20/h2-7,12,19H,8-11,14-15H2,1H3,(H,26,30)(H,27,29)
InChIKeySJRZXBIOMGDIPI-UHFFFAOYSA-N
XLogP2.97
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 42542998
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 60503977
N-(3-fluoro-4-methylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909742
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 16598193
N-benzyl-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25498632
N-[(2,6-difluorophenyl)methyl]-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909878
N-[(3-fluoro-4-methylphenyl)methyl]-1-(5-hydroxypentyl)piperidine-4-carboxamide
CID 110923817
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909803
2-(4-cyanoanilino)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 32896978
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909933

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 112841618) is 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)cc1F.
What is the InChIKey of 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is SJRZXBIOMGDIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-2-3-18(12-21(16)24)14-26-23(30)19-8-10-28(11-9-19)15-22(29)27-20-6-4-17(13-25)5-7-20/h2-7,12,19H,8-11,14-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 112841618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).