2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H27Cl2F3N4O4 — CID 44524170

About 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44524170) has the molecular formula C25H27Cl2F3N4O4 and a molecular weight of 575.42 g/mol. Its IUPAC name is 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524170
• Molecular Formula: C25H27Cl2F3N4O4
• Molecular Weight: 575.42 g/mol
• Exact Mass: 574.14
• IUPAC Name: 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Cn2cncc2CN(CCC(C)C)C(=O)c2ccc(Cl)nc2Cl)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26Cl2N4O2.C2HF3O2/c1-16(2)10-11-28(23(30)20-8-9-21(24)27-22(20)25)14-18-12-26-15-29(18)13-17-4-6-19(31-3)7-5-17;3-2(4,5)1(6)7/h4-9,12,15-16H,10-11,13-14H2,1-3H3;(H,6,7)
• InChIKey: YAOSVESHMKSACL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44524170) is 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cncc2CN(CCC(C)C)C(=O)c2ccc(Cl)nc2Cl)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YAOSVESHMKSACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2.C2HF3O2/c1-16(2)10-11-28(23(30)20-8-9-21(24)27-22(20)25)14-18-12-26-15-29(18)13-17-4-6-19(31-3)7-5-17;3-2(4,5)1(6)7/h4-9,12,15-16H,10-11,13-14H2,1-3H3;(H,6,7).

What are the key properties of 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.42 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).