methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate

C27H22Cl2F3N3O6S — CID 67286722

About methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate

methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate (PubChem CID 67286722) has the molecular formula C27H22Cl2F3N3O6S and a molecular weight of 644.46 g/mol. Its IUPAC name is methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate
• PubChem CID: 67286722
• Molecular Formula: C27H22Cl2F3N3O6S
• Molecular Weight: 644.46 g/mol
• Exact Mass: 643.06
• IUPAC Name: methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate
• SMILES: COC(=O)c1ccc(S(=O)(=O)N(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)nc2)C(F)(F)F)cc1
• InChI: InChI=1S/C27H22Cl2F3N3O6S/c1-15(2)25-19(24(34-41-25)23-20(28)5-4-6-21(23)29)14-40-22-12-9-17(13-33-22)35(27(30,31)32)42(37,38)18-10-7-16(8-11-18)26(36)39-3/h4-13,15H,14H2,1-3H3
• InChIKey: RKQMIGZKGXQUAZ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 111.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.46
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate?

The IUPAC name of methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate (CID 67286722) is methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate.

What is the SMILES notation for methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate?

The canonical SMILES for methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)nc2)C(F)(F)F)cc1.

What is the InChIKey of methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate?

The InChIKey is RKQMIGZKGXQUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O6S/c1-15(2)25-19(24(34-41-25)23-20(28)5-4-6-21(23)29)14-40-22-12-9-17(13-33-22)35(27(30,31)32)42(37,38)18-10-7-16(8-11-18)26(36)39-3/h4-13,15H,14H2,1-3H3.

What are the key properties of methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate?

methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate has a molecular weight of 644.46 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate is sourced from PubChem (CID 67286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).