N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C25H24Cl2F3N5O5 — CID 91799378

About N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 91799378) has the molecular formula C25H24Cl2F3N5O5 and a molecular weight of 602.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 91799378
• Molecular Formula: C25H24Cl2F3N5O5
• Molecular Weight: 602.40 g/mol
• Exact Mass: 601.11
• IUPAC Name: N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H15F3N2O4.C9H9Cl2N3O/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19;10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h4-7,13,20H,1-3H3;1-3H,4H2,(H4,12,13,14,15)
• InChIKey: MGEWKEABUKQRKR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 162.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.40
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 91799378) is N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl.

What is the InChIKey of N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is MGEWKEABUKQRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4.C9H9Cl2N3O/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19;10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h4-7,13,20H,1-3H3;1-3H,4H2,(H4,12,13,14,15).

What are the key properties of N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 602.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91799378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).