6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide

C21H14Cl3N3O2 — CID 46099567

About 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide

6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 46099567) has the molecular formula C21H14Cl3N3O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 46099567
• Molecular Formula: C21H14Cl3N3O2
• Molecular Weight: 446.72 g/mol
• Exact Mass: 445.02
• IUPAC Name: 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(c1ccc(Cl)nc1)N(Cc1cccc(Cl)c1)Cc1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C21H14Cl3N3O2/c22-15-3-1-2-13(8-15)11-27(21(28)14-4-7-19(24)25-10-14)12-20-26-17-9-16(23)5-6-18(17)29-20/h1-10H,11-12H2
• InChIKey: LRAYSIDVKQOZAV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide (CID 46099567) is 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide is O=C(c1ccc(Cl)nc1)N(Cc1cccc(Cl)c1)Cc1nc2cc(Cl)ccc2o1.

What is the InChIKey of 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is LRAYSIDVKQOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2/c22-15-3-1-2-13(8-15)11-27(21(28)14-4-7-19(24)25-10-14)12-20-26-17-9-16(23)5-6-18(17)29-20/h1-10H,11-12H2.

What are the key properties of 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?

6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 446.72 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46099567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).