5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide

C20H19BrF3N3O4S — CID 69058430

About 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide

5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 69058430) has the molecular formula C20H19BrF3N3O4S and a molecular weight of 534.35 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
• PubChem CID: 69058430
• Molecular Formula: C20H19BrF3N3O4S
• Molecular Weight: 534.35 g/mol
• Exact Mass: 533.02
• IUPAC Name: 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H19BrF3N3O4S/c1-19(2,26-17(29)14-5-6-15(21)32-14)18(30)25-11-3-4-13(12(9-11)20(22,23)24)27-7-8-31-10-16(27)28/h3-6,9H,7-8,10H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: FLJAUJSGIFSBRD-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.35
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide (CID 69058430) is 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide is CC(C)(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1.

What is the InChIKey of 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?

The InChIKey is FLJAUJSGIFSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N3O4S/c1-19(2,26-17(29)14-5-6-15(21)32-14)18(30)25-11-3-4-13(12(9-11)20(22,23)24)27-7-8-31-10-16(27)28/h3-6,9H,7-8,10H2,1-2H3,(H,25,30)(H,26,29).

What are the key properties of 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?

5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 534.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69058430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).