N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C25H24F3N3O5 — CID 155407777

About N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 155407777) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
• PubChem CID: 155407777
• Molecular Formula: C25H24F3N3O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
• SMILES: CC(C)C(=O)Nc1cc(C(=O)NCCOc2ccc3cc(OCC(F)(F)F)ccc3c2C=O)ccn1
• InChI: InChI=1S/C25H24F3N3O5/c1-15(2)23(33)31-22-12-17(7-8-29-22)24(34)30-9-10-35-21-6-3-16-11-18(36-14-25(26,27)28)4-5-19(16)20(21)13-32/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,30,34)(H,29,31,33)
• InChIKey: YHXIILLHSGRLHV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

The IUPAC name of N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 155407777) is N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

The canonical SMILES for N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NCCOc2ccc3cc(OCC(F)(F)F)ccc3c2C=O)ccn1.

What is the InChIKey of N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

The InChIKey is YHXIILLHSGRLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-15(2)23(33)31-22-12-17(7-8-29-22)24(34)30-9-10-35-21-6-3-16-11-18(36-14-25(26,27)28)4-5-19(16)20(21)13-32/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,30,34)(H,29,31,33).

What are the key properties of N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-formyl-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 155407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).