3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid

C27H28N2O3 — CID 42628632

IUPAC3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
InChIInChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32)
InChIKeyQBZUPKMHCWADDF-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.75
Rot. Bonds7

About 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid

3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid (PubChem CID 42628632) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid
PubChem CID42628632
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
InChIInChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32)
InChIKeyQBZUPKMHCWADDF-UHFFFAOYSA-N
XLogP5.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid (CID 42628632) is 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid?
The InChIKey is QBZUPKMHCWADDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32).
What are the key properties of 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid?
3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 42628632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).