N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide

C26H26F3N3O4S — CID 123184038

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 123184038) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 123184038
• Molecular Formula: C26H26F3N3O4S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C(F)(F)c1csc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H26F3N3O4S/c27-18-6-3-16(4-7-18)24-31-22(15-37-24)26(28,29)25(34)30-19(14-32-9-1-2-10-32)23(33)17-5-8-20-21(13-17)36-12-11-35-20/h3-8,13,15,19,23,33H,1-2,9-12,14H2,(H,30,34)
• InChIKey: ANYDIOOPYDRMIJ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide (CID 123184038) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C(F)(F)c1csc(-c2ccc(F)cc2)n1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

The InChIKey is ANYDIOOPYDRMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c27-18-6-3-16(4-7-18)24-31-22(15-37-24)26(28,29)25(34)30-19(14-32-9-1-2-10-32)23(33)17-5-8-20-21(13-17)36-12-11-35-20/h3-8,13,15,19,23,33H,1-2,9-12,14H2,(H,30,34).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 533.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 123184038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).