4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide

C21H16Cl2F3N3O2 — CID 25229686

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide (PubChem CID 25229686) has the molecular formula C21H16Cl2F3N3O2 and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide
• PubChem CID: 25229686
• Molecular Formula: C21H16Cl2F3N3O2
• Molecular Weight: 470.28 g/mol
• Exact Mass: 469.06
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide
• SMILES: C#CCO/N=C(\N)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C21H16Cl2F3N3O2/c1-3-6-30-29-19(27)17-5-4-13(7-12(17)2)18-11-20(31-28-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h1,4-5,7-10H,6,11H2,2H3,(H2,27,29)
• InChIKey: GXDPELZAWVFRAQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.28
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide (CID 25229686) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide is C#CCO/N=C(\N)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide?

The InChIKey is GXDPELZAWVFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O2/c1-3-6-30-29-19(27)17-5-4-13(7-12(17)2)18-11-20(31-28-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h1,4-5,7-10H,6,11H2,2H3,(H2,27,29).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide has a molecular weight of 470.28 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide is sourced from PubChem (CID 25229686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).