N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide

C27H26F3N3O5 — CID 122362796

About N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide

N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide (PubChem CID 122362796) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 122362796
• Molecular Formula: C27H26F3N3O5
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
• SMILES: CCCCOc1ccc(C2(C(F)(F)F)CC(c3ccc(OC)cc3)=C(NC(=O)c3ccno3)C(=O)N2)cc1
• InChI: InChI=1S/C27H26F3N3O5/c1-3-4-15-37-20-11-7-18(8-12-20)26(27(28,29)30)16-21(17-5-9-19(36-2)10-6-17)23(25(35)33-26)32-24(34)22-13-14-31-38-22/h5-14H,3-4,15-16H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: SSHDDTYQNQYBAK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
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-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide (CID 122362796) is N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide is CCCCOc1ccc(C2(C(F)(F)F)CC(c3ccc(OC)cc3)=C(NC(=O)c3ccno3)C(=O)N2)cc1.

What is the InChIKey of N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is SSHDDTYQNQYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-3-4-15-37-20-11-7-18(8-12-20)26(27(28,29)30)16-21(17-5-9-19(36-2)10-6-17)23(25(35)33-26)32-24(34)22-13-14-31-38-22/h5-14H,3-4,15-16H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-butoxyphenyl)-4-(4-methoxyphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122362796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).