3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid

C23H31Cl2F3N4O2 — CID 159178200

About 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid

3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid (PubChem CID 159178200) has the molecular formula C23H31Cl2F3N4O2 and a molecular weight of 523.43 g/mol. Its IUPAC name is 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid
• PubChem CID: 159178200
• Molecular Formula: C23H31Cl2F3N4O2
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid
• SMILES: CCCCCCCCCCNc1cc(C(F)(F)F)cnc1NC.O=C(O)c1nc(Cl)ccc1Cl
• InChI: InChI=1S/C17H28F3N3.C6H3Cl2NO2/c1-3-4-5-6-7-8-9-10-11-22-15-12-14(17(18,19)20)13-23-16(15)21-2;7-3-1-2-4(8)9-5(3)6(10)11/h12-13,22H,3-11H2,1-2H3,(H,21,23);1-2H,(H,10,11)
• InChIKey: KMNYTOCPINSNBK-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid?

The IUPAC name of 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid (CID 159178200) is 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid?

The canonical SMILES for 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid is CCCCCCCCCCNc1cc(C(F)(F)F)cnc1NC.O=C(O)c1nc(Cl)ccc1Cl.

What is the InChIKey of 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid?

The InChIKey is KMNYTOCPINSNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N3.C6H3Cl2NO2/c1-3-4-5-6-7-8-9-10-11-22-15-12-14(17(18,19)20)13-23-16(15)21-2;7-3-1-2-4(8)9-5(3)6(10)11/h12-13,22H,3-11H2,1-2H3,(H,21,23);1-2H,(H,10,11).

What are the key properties of 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid?

3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid has a molecular weight of 523.43 g/mol, XLogP of 7.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid is sourced from PubChem (CID 159178200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).