4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide

C26H21Cl2F4N3O3 — CID 123233227

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide (PubChem CID 123233227) has the molecular formula C26H21Cl2F4N3O3 and a molecular weight of 570.37 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide
• PubChem CID: 123233227
• Molecular Formula: C26H21Cl2F4N3O3
• Molecular Weight: 570.37 g/mol
• Exact Mass: 569.09
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide
• SMILES: CC(C)ON/C=C/NC(=O)c1ccc(C2=CC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)ON2)c2ccccc12
• InChI: InChI=1S/C26H21Cl2F4N3O3/c1-14(2)37-34-10-9-33-24(36)19-8-7-18(16-5-3-4-6-17(16)19)22-13-25(38-35-22,26(30,31)32)15-11-20(27)23(29)21(28)12-15/h3-14,34-35H,1-2H3,(H,33,36)/b10-9+
• InChIKey: TVSJAJXYBYYVRF-MDZDMXLPSA-N
• XLogP: 6.75
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.37
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide?

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide (CID 123233227) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide?

The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide is CC(C)ON/C=C/NC(=O)c1ccc(C2=CC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)ON2)c2ccccc12.

What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide?

The InChIKey is TVSJAJXYBYYVRF-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H21Cl2F4N3O3/c1-14(2)37-34-10-9-33-24(36)19-8-7-18(16-5-3-4-6-17(16)19)22-13-25(38-35-22,26(30,31)32)15-11-20(27)23(29)21(28)12-15/h3-14,34-35H,1-2H3,(H,33,36)/b10-9+.

What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide?

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide has a molecular weight of 570.37 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 123233227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).