N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C19H17F4N3O4S — CID 154682095

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 154682095) has the molecular formula C19H17F4N3O4S and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 154682095
• Molecular Formula: C19H17F4N3O4S
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.09
• IUPAC Name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: C#CC(C)(O)C1COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)N1
• InChI: InChI=1S/C19H17F4N3O4S/c1-4-18(2,28)14-9-30-16-13(31(29)25-14)8-26(3)15(16)17(27)24-10-5-6-12(20)11(7-10)19(21,22)23/h1,5-8,14,25,28H,9H2,2-3H3,(H,24,27)
• InChIKey: AWIRDLNEZFAEEU-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 92.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 154682095) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is C#CC(C)(O)C1COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)N1.

What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The InChIKey is AWIRDLNEZFAEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4S/c1-4-18(2,28)14-9-30-16-13(31(29)25-14)8-26(3)15(16)17(27)24-10-5-6-12(20)11(7-10)19(21,22)23/h1,5-8,14,25,28H,9H2,2-3H3,(H,24,27).

What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 154682095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).