4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide

C22H22ClN3O2 — CID 58692648

IUPAC4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide
SMILESCc1ccc(Cl)nc1-c1c[nH]c(=O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H22ClN3O2/c1-13-5-10-18(23)26-19(13)15-11-17(21(28)24-12-15)25-20(27)14-6-8-16(9-7-14)22(2,3)4/h5-12H,1-4H3,(H,24,28)(H,25,27)
InChIKeyVKHUQTOVTUFJAO-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.95
Rot. Bonds3

About 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide

4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide (PubChem CID 58692648) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide
PubChem CID58692648
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide
SMILESCc1ccc(Cl)nc1-c1c[nH]c(=O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H22ClN3O2/c1-13-5-10-18(23)26-19(13)15-11-17(21(28)24-12-15)25-20(27)14-6-8-16(9-7-14)22(2,3)4/h5-12H,1-4H3,(H,24,28)(H,25,27)
InChIKeyVKHUQTOVTUFJAO-UHFFFAOYSA-N
XLogP4.95
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide (CID 58692648) is 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide is Cc1ccc(Cl)nc1-c1c[nH]c(=O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide?
The InChIKey is VKHUQTOVTUFJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-13-5-10-18(23)26-19(13)15-11-17(21(28)24-12-15)25-20(27)14-6-8-16(9-7-14)22(2,3)4/h5-12H,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide?
4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide has a molecular weight of 395.89 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(6-chloro-3-methyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 58692648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).