4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C21H14F7NO3S — CID 19497104

About 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide

4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 19497104) has the molecular formula C21H14F7NO3S and a molecular weight of 493.40 g/mol. Its IUPAC name is 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• PubChem CID: 19497104
• Molecular Formula: C21H14F7NO3S
• Molecular Weight: 493.40 g/mol
• Exact Mass: 493.06
• IUPAC Name: 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• SMILES: COc1cc(C)ccc1OCc1csc(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
• InChI: InChI=1S/C21H14F7NO3S/c1-9-3-4-11(12(5-9)31-2)32-7-10-6-13(33-8-10)20(30)29-19-17(24)15(22)14(21(26,27)28)16(23)18(19)25/h3-6,8H,7H2,1-2H3,(H,29,30)
• InChIKey: YUNJSQOSWXYNMW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The IUPAC name of 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 19497104) is 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide is COc1cc(C)ccc1OCc1csc(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1.

What is the InChIKey of 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The InChIKey is YUNJSQOSWXYNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7NO3S/c1-9-3-4-11(12(5-9)31-2)32-7-10-6-13(33-8-10)20(30)29-19-17(24)15(22)14(21(26,27)28)16(23)18(19)25/h3-6,8H,7H2,1-2H3,(H,29,30).

What are the key properties of 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 493.40 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 19497104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).