N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C31H30F3N3O5 — CID 44527390

About N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527390) has the molecular formula C31H30F3N3O5 and a molecular weight of 581.59 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527390
• Molecular Formula: C31H30F3N3O5
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.21
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CNC(=O)c2ccnc(-c3ccc(CNCCOc4ccccc4)cc3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29N3O3.C2HF3O2/c1-34-27-9-5-6-23(18-27)21-32-29(33)25-14-15-31-28(19-25)24-12-10-22(11-13-24)20-30-16-17-35-26-7-3-2-4-8-26;3-2(4,5)1(6)7/h2-15,18-19,30H,16-17,20-21H2,1H3,(H,32,33);(H,6,7)
• InChIKey: ISCRJYVDFVMITI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44527390) is N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2ccnc(-c3ccc(CNCCOc4ccccc4)cc3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ISCRJYVDFVMITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3.C2HF3O2/c1-34-27-9-5-6-23(18-27)21-32-29(33)25-14-15-31-28(19-25)24-12-10-22(11-13-24)20-30-16-17-35-26-7-3-2-4-8-26;3-2(4,5)1(6)7/h2-15,18-19,30H,16-17,20-21H2,1H3,(H,32,33);(H,6,7).

What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.59 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).