6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid

C21H26N2O3 — CID 19934890

IUPAC6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26N2O3/c1-20(2,3)14-9-15(21(4,5)6)11-16(10-14)23-18(24)17-8-7-13(12-22-17)19(25)26/h7-12H,1-6H3,(H,23,24)(H,25,26)
InChIKeyLZNPLSCBMSDHIC-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.63
Rot. Bonds3

About 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid

6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 19934890) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID19934890
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26N2O3/c1-20(2,3)14-9-15(21(4,5)6)11-16(10-14)23-18(24)17-8-7-13(12-22-17)19(25)26/h7-12H,1-6H3,(H,23,24)(H,25,26)
InChIKeyLZNPLSCBMSDHIC-UHFFFAOYSA-N
XLogP4.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid (CID 19934890) is 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid is CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1.
What is the InChIKey of 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is LZNPLSCBMSDHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-20(2,3)14-9-15(21(4,5)6)11-16(10-14)23-18(24)17-8-7-13(12-22-17)19(25)26/h7-12H,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid?
6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 19934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).