4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide

C23H16ClF4N3O2 — CID 146491828

About 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide

4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide (PubChem CID 146491828) has the molecular formula C23H16ClF4N3O2 and a molecular weight of 477.85 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide
• PubChem CID: 146491828
• Molecular Formula: C23H16ClF4N3O2
• Molecular Weight: 477.85 g/mol
• Exact Mass: 477.09
• IUPAC Name: 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide
• SMILES: [H]/N=C/CNC(=O)c1ccc(C2=NOC(c3cc(F)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
• InChI: InChI=1S/C23H16ClF4N3O2/c24-14-9-13(10-15(25)11-14)22(23(26,27)28)12-20(31-33-22)18-5-6-19(21(32)30-8-7-29)17-4-2-1-3-16(17)18/h1-7,9-11,29H,8,12H2,(H,30,32)/b29-7+
• InChIKey: RGCMUWZSVVTGBY-HBRQFSJYSA-N
• XLogP: 5.59
• TPSA: 74.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.85
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide?

The IUPAC name of 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide (CID 146491828) is 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide.

What is the SMILES notation for 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide?

The canonical SMILES for 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide is [H]/N=C/CNC(=O)c1ccc(C2=NOC(c3cc(F)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.

What is the InChIKey of 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide?

The InChIKey is RGCMUWZSVVTGBY-HBRQFSJYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O2/c24-14-9-13(10-15(25)11-14)22(23(26,27)28)12-20(31-33-22)18-5-6-19(21(32)30-8-7-29)17-4-2-1-3-16(17)18/h1-7,9-11,29H,8,12H2,(H,30,32)/b29-7+.

What are the key properties of 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide?

4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide has a molecular weight of 477.85 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 146491828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).