N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide

C25H27N3O3 — CID 118050101

IUPACN-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
SMILESCc1cc(C#N)ccc1NC(=O)C1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C25H27N3O3/c1-16-13-18(14-26)3-6-23(16)27-24(29)20-8-11-28(12-9-20)10-7-19-4-5-21-22(17(19)2)15-31-25(21)30/h3-6,13,20H,7-12,15H2,1-2H3,(H,27,29)
InChIKeyZIWVGTVNTSLKEB-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.74
Rot. Bonds5

About N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide

N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide (PubChem CID 118050101) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
PubChem CID118050101
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
SMILESCc1cc(C#N)ccc1NC(=O)C1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C25H27N3O3/c1-16-13-18(14-26)3-6-23(16)27-24(29)20-8-11-28(12-9-20)10-7-19-4-5-21-22(17(19)2)15-31-25(21)30/h3-6,13,20H,7-12,15H2,1-2H3,(H,27,29)
InChIKeyZIWVGTVNTSLKEB-UHFFFAOYSA-N
XLogP3.74
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide (CID 118050101) is N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide is Cc1cc(C#N)ccc1NC(=O)C1CCN(CCc2ccc3c(c2C)COC3=O)CC1.
What is the InChIKey of N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is ZIWVGTVNTSLKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-13-18(14-26)3-6-23(16)27-24(29)20-8-11-28(12-9-20)10-7-19-4-5-21-22(17(19)2)15-31-25(21)30/h3-6,13,20H,7-12,15H2,1-2H3,(H,27,29).
What are the key properties of N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 118050101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).