4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide

C25H16Cl2F7N3O3 — CID 123212445

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide (PubChem CID 123212445) has the molecular formula C25H16Cl2F7N3O3 and a molecular weight of 610.31 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide
• PubChem CID: 123212445
• Molecular Formula: C25H16Cl2F7N3O3
• Molecular Weight: 610.31 g/mol
• Exact Mass: 609.05
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide
• SMILES: CON/C(=C/NC(=O)c1ccc(C2=CC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)ON2)c2ccccc12)C(F)(F)F
• InChI: InChI=1S/C25H16Cl2F7N3O3/c1-39-37-20(24(29,30)31)11-35-22(38)16-7-6-15(13-4-2-3-5-14(13)16)19-10-23(40-36-19,25(32,33)34)12-8-17(26)21(28)18(27)9-12/h2-11,36-37H,1H3,(H,35,38)/b20-11+
• InChIKey: MLDPHVSTBTZPIL-RGVLZGJSSA-N
• XLogP: 6.90
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.31
LogP ≤ 5	6.90
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)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide?

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide (CID 123212445) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]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)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide?

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

What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide?

The InChIKey is MLDPHVSTBTZPIL-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H16Cl2F7N3O3/c1-39-37-20(24(29,30)31)11-35-22(38)16-7-6-15(13-4-2-3-5-14(13)16)19-10-23(40-36-19,25(32,33)34)12-8-17(26)21(28)18(27)9-12/h2-11,36-37H,1H3,(H,35,38)/b20-11+.

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

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide has a molecular weight of 610.31 g/mol, XLogP of 6.90, 6 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)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide is sourced from PubChem (CID 123212445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).