2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C24H17F6N3O3 — CID 140578766

About 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 140578766) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• PubChem CID: 140578766
• Molecular Formula: C24H17F6N3O3
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.12
• IUPAC Name: 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• SMILES: CON=CCc1cc(C2=NOC(c3cc(F)c(F)c(F)c3)(C(F)(F)F)C2)c2ccccc2c1C(N)=O
• InChI: InChI=1S/C24H17F6N3O3/c1-35-32-7-6-12-8-16(14-4-2-3-5-15(14)20(12)22(31)34)19-11-23(36-33-19,24(28,29)30)13-9-17(25)21(27)18(26)10-13/h2-5,7-10H,6,11H2,1H3,(H2,31,34)
• InChIKey: CBGWYYZBWNDZMT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 140578766) is 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

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

The canonical SMILES for 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is CON=CCc1cc(C2=NOC(c3cc(F)c(F)c(F)c3)(C(F)(F)F)C2)c2ccccc2c1C(N)=O.

What is the InChIKey of 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The InChIKey is CBGWYYZBWNDZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O3/c1-35-32-7-6-12-8-16(14-4-2-3-5-15(14)20(12)22(31)34)19-11-23(36-33-19,24(28,29)30)13-9-17(25)21(27)18(26)10-13/h2-5,7-10H,6,11H2,1H3,(H2,31,34).

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

2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyiminoethyl)-4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 140578766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).