2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide

C25H25ClN4O4 — CID 46834182

About 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide

2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide (PubChem CID 46834182) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide
• PubChem CID: 46834182
• Molecular Formula: C25H25ClN4O4
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.16
• IUPAC Name: 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide
• SMILES: Cc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2cccnc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H25ClN4O4/c1-14(2)17-12-15(3)21(16(4)13-17)28-24(31)18-8-6-10-20(22(18)30(33)34)29(5)25(32)19-9-7-11-27-23(19)26/h6-14H,1-5H3,(H,28,31)
• InChIKey: BBLIEGQCDNNKEP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide (CID 46834182) is 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide is Cc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2cccnc2Cl)c1[N+](=O)[O-].

What is the InChIKey of 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide?

The InChIKey is BBLIEGQCDNNKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-14(2)17-12-15(3)21(16(4)13-17)28-24(31)18-8-6-10-20(22(18)30(33)34)29(5)25(32)19-9-7-11-27-23(19)26/h6-14H,1-5H3,(H,28,31).

What are the key properties of 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide?

2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 46834182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).